N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide

C26H29ClN6O2S — CID 145394477

IUPACN-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\C(=O)C2CC2)CCN(Cc2ccc(-c3ccc(Cl)s3)cc2)CC1
InChIInChI=1S/C26H29ClN6O2S/c27-22-8-7-21(36-22)18-3-1-17(2-4-18)16-33-13-10-26(9-12-28,11-14-33)31-15-20(24(30)34)23(29)32-25(35)19-5-6-19/h1-4,7-8,15,19,31H,5-6,9-11,13-14,16H2,(H2,30,34)(H2,29,32,35)/b20-15+
InChIKeyBHRKPPWWTZCGHP-HMMYKYKNSA-N
MW525.08 g/mol
LogP3.57
Rot. Bonds9

About N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide

N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide (PubChem CID 145394477) has the molecular formula C26H29ClN6O2S and a molecular weight of 525.08 g/mol. Its IUPAC name is N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide
PubChem CID145394477
Molecular FormulaC26H29ClN6O2S
Molecular Weight525.08 g/mol
Exact Mass524.18
IUPAC NameN-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\C(=O)C2CC2)CCN(Cc2ccc(-c3ccc(Cl)s3)cc2)CC1
InChIInChI=1S/C26H29ClN6O2S/c27-22-8-7-21(36-22)18-3-1-17(2-4-18)16-33-13-10-26(9-12-28,11-14-33)31-15-20(24(30)34)23(29)32-25(35)19-5-6-19/h1-4,7-8,15,19,31H,5-6,9-11,13-14,16H2,(H2,30,34)(H2,29,32,35)/b20-15+
InChIKeyBHRKPPWWTZCGHP-HMMYKYKNSA-N
XLogP3.57
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307702
(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307713
(E)-3-[[1-(cyanomethyl)-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307688
(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307681
1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159738804
(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307734
N-[2-chloro-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]acetamide;ethane
CID 145394795
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
[4-(5-chlorothiophen-2-yl)phenyl]methanamine;hydrochloride
CID 57365259
[5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]thiophen-2-yl]urea
CID 91589389
N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 170118176
1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159252671

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide (CID 145394477) is N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide is N#CCC1(N/C=C(C(N)=O)\C(N)=N\C(=O)C2CC2)CCN(Cc2ccc(-c3ccc(Cl)s3)cc2)CC1.
What is the InChIKey of N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide?
The InChIKey is BHRKPPWWTZCGHP-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H29ClN6O2S/c27-22-8-7-21(36-22)18-3-1-17(2-4-18)16-33-13-10-26(9-12-28,11-14-33)31-15-20(24(30)34)23(29)32-25(35)19-5-6-19/h1-4,7-8,15,19,31H,5-6,9-11,13-14,16H2,(H2,30,34)(H2,29,32,35)/b20-15+.
What are the key properties of N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide?
N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide has a molecular weight of 525.08 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide is sourced from PubChem (CID 145394477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).