2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide

C25H29N5O4S — CID 76631230

IUPAC2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide
SMILESCN(C)CC#Cc1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1
InChIInChI=1S/C25H29N5O4S/c1-30(2)15-5-6-19-16-27-23(17-26-19)28-25(31)24(29-34-20-7-3-4-8-20)18-9-11-21(12-10-18)35(32,33)22-13-14-22/h9-12,16-17,20,22H,3-4,7-8,13-15H2,1-2H3,(H,27,28,31)
InChIKeySYZNUNGJKOEMQX-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.63
Rot. Bonds8

About 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide

2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide (PubChem CID 76631230) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide
PubChem CID76631230
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide
SMILESCN(C)CC#Cc1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1
InChIInChI=1S/C25H29N5O4S/c1-30(2)15-5-6-19-16-27-23(17-26-19)28-25(31)24(29-34-20-7-3-4-8-20)18-9-11-21(12-10-18)35(32,33)22-13-14-22/h9-12,16-17,20,22H,3-4,7-8,13-15H2,1-2H3,(H,27,28,31)
InChIKeySYZNUNGJKOEMQX-UHFFFAOYSA-N
XLogP2.63
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-hydroxyethyl)pyrazin-2-yl]acetamide
CID 76630192
ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 76631248
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 76631364
N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91242447
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91529865
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91445812
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
CID 76630653
N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90718435
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392760
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide?
The IUPAC name of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide (CID 76631230) is 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide.
What is the SMILES notation for 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide?
The canonical SMILES for 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide is CN(C)CC#Cc1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1.
What is the InChIKey of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide?
The InChIKey is SYZNUNGJKOEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-30(2)15-5-6-19-16-27-23(17-26-19)28-25(31)24(29-34-20-7-3-4-8-20)18-9-11-21(12-10-18)35(32,33)22-13-14-22/h9-12,16-17,20,22H,3-4,7-8,13-15H2,1-2H3,(H,27,28,31).
What are the key properties of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide?
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide has a molecular weight of 495.61 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide is sourced from PubChem (CID 76631230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).