N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

C27H28N4OS — CID 86290298

IUPACN-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(C3(N)CC3)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C27H28N4OS/c1-18-14-24(25(32)29-15-20-8-10-22(11-9-20)27(28)12-13-27)19(2)31(18)16-23-17-33-26(30-23)21-6-4-3-5-7-21/h3-11,14,17H,12-13,15-16,28H2,1-2H3,(H,29,32)
InChIKeyJDDOXSIDIBNPSA-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.15
Rot. Bonds7

About N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 86290298) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID86290298
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC NameN-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(C3(N)CC3)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C27H28N4OS/c1-18-14-24(25(32)29-15-20-8-10-22(11-9-20)27(28)12-13-27)19(2)31(18)16-23-17-33-26(30-23)21-6-4-3-5-7-21/h3-11,14,17H,12-13,15-16,28H2,1-2H3,(H,29,32)
InChIKeyJDDOXSIDIBNPSA-UHFFFAOYSA-N
XLogP5.15
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 86290298) is N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(C3(N)CC3)cc2)c(C)n1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is JDDOXSIDIBNPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-18-14-24(25(32)29-15-20-8-10-22(11-9-20)27(28)12-13-27)19(2)31(18)16-23-17-33-26(30-23)21-6-4-3-5-7-21/h3-11,14,17H,12-13,15-16,28H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).