N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C30H40N6O2S — CID 167033441

IUPACN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESC=C(/C=c1/nc(C2CCN(C)CC2)s/c1=C/C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cnc(N)c(C2CC2)c1
InChIInChI=1S/C30H40N6O2S/c1-5-26-24(34-29(39-26)21-10-12-35(4)13-11-21)14-19(3)25-9-6-18(2)17-36(25)30(38)28(37)33-22-15-23(20-7-8-20)27(31)32-16-22/h5,14-16,18,20-21,25H,3,6-13,17H2,1-2,4H3,(H2,31,32)(H,33,37)/b24-14+,26-5+/t18-,25+/m1/s1
InChIKeyPTINQYODZMCKRM-PFHYNWGRSA-N
MW548.76 g/mol
LogP3.21
Rot. Bonds5

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 167033441) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID167033441
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESC=C(/C=c1/nc(C2CCN(C)CC2)s/c1=C/C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cnc(N)c(C2CC2)c1
InChIInChI=1S/C30H40N6O2S/c1-5-26-24(34-29(39-26)21-10-12-35(4)13-11-21)14-19(3)25-9-6-18(2)17-36(25)30(38)28(37)33-22-15-23(20-7-8-20)27(31)32-16-22/h5,14-16,18,20-21,25H,3,6-13,17H2,1-2,4H3,(H2,31,32)(H,33,37)/b24-14+,26-5+/t18-,25+/m1/s1
InChIKeyPTINQYODZMCKRM-PFHYNWGRSA-N
XLogP3.21
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 167033441) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is C=C(/C=c1/nc(C2CCN(C)CC2)s/c1=C/C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cnc(N)c(C2CC2)c1.
What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is PTINQYODZMCKRM-PFHYNWGRSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-5-26-24(34-29(39-26)21-10-12-35(4)13-11-21)14-19(3)25-9-6-18(2)17-36(25)30(38)28(37)33-22-15-23(20-7-8-20)27(31)32-16-22/h5,14-16,18,20-21,25H,3,6-13,17H2,1-2,4H3,(H2,31,32)(H,33,37)/b24-14+,26-5+/t18-,25+/m1/s1.
What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 548.76 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 167033441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).