5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide

C31H41N7O4S — CID 170635885

IUPAC5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide
SMILESCC/C=C/C(=C1/OCCCN1C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3C4CCC3COC4)cnc2C)s1
InChIInChI=1S/C31H41N7O4S/c1-4-5-7-24(31-37(3)11-6-13-42-31)27-17-35-30(43-27)25(15-32)29(40)36-26-14-21(16-34-20(26)2)28(39)33-10-12-38-22-8-9-23(38)19-41-18-22/h5,7,14-17,22-23H,4,6,8-13,18-19,32H2,1-3H3,(H,33,39)(H,36,40)/b7-5+,25-15-,31-24-
InChIKeySFILEHYUFXGXHQ-NYGXBRROSA-N
MW607.78 g/mol
LogP3.36
Rot. Bonds10

About 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide

5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide (PubChem CID 170635885) has the molecular formula C31H41N7O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide
PubChem CID170635885
Molecular FormulaC31H41N7O4S
Molecular Weight607.78 g/mol
Exact Mass607.29
IUPAC Name5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide
SMILESCC/C=C/C(=C1/OCCCN1C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3C4CCC3COC4)cnc2C)s1
InChIInChI=1S/C31H41N7O4S/c1-4-5-7-24(31-37(3)11-6-13-42-31)27-17-35-30(43-27)25(15-32)29(40)36-26-14-21(16-34-20(26)2)28(39)33-10-12-38-22-8-9-23(38)19-41-18-22/h5,7,14-17,22-23H,4,6,8-13,18-19,32H2,1-3H3,(H,33,39)(H,36,40)/b7-5+,25-15-,31-24-
InChIKeySFILEHYUFXGXHQ-NYGXBRROSA-N
XLogP3.36
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane
CID 170636017
5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide
CID 170635293
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]triazolo[1,5-a]pyridine-3-carboxamide
CID 170634292
5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane
CID 170633869
2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 174019336
2-bromo-N-[2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoyl)-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548202
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170635945
N-[2-(3,3-dimethylazetidin-1-yl)ethyl]-5-formamido-6-methylpyridine-3-carboxamide
CID 167138828
6-methyl-5-[[3-methyl-11-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4,8,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-5-yl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 171620244
N-[5-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170636046
5-N-cyclopentyl-3-N-(2-morpholin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 109102673
2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 174019323

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide (CID 170635885) is 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide is CC/C=C/C(=C1/OCCCN1C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3C4CCC3COC4)cnc2C)s1.
What is the InChIKey of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is SFILEHYUFXGXHQ-NYGXBRROSA-N. The full InChI is InChI=1S/C31H41N7O4S/c1-4-5-7-24(31-37(3)11-6-13-42-31)27-17-35-30(43-27)25(15-32)29(40)36-26-14-21(16-34-20(26)2)28(39)33-10-12-38-22-8-9-23(38)19-41-18-22/h5,7,14-17,22-23H,4,6,8-13,18-19,32H2,1-3H3,(H,33,39)(H,36,40)/b7-5+,25-15-,31-24-.
What are the key properties of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide?
5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 607.78 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 170635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).