N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

C25H27N5OS — CID 134128250

IUPACN-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc([C@H](C)N)nc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H27N5OS/c1-16-11-22(24(31)28-13-19-9-10-23(17(2)26)27-12-19)18(3)30(16)14-21-15-32-25(29-21)20-7-5-4-6-8-20/h4-12,15,17H,13-14,26H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyWECQBLYMKWKPRV-KRWDZBQOSA-N
MW445.59 g/mol
LogP4.62
Rot. Bonds7

About N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 134128250) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID134128250
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC NameN-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc([C@H](C)N)nc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H27N5OS/c1-16-11-22(24(31)28-13-19-9-10-23(17(2)26)27-12-19)18(3)30(16)14-21-15-32-25(29-21)20-7-5-4-6-8-20/h4-12,15,17H,13-14,26H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyWECQBLYMKWKPRV-KRWDZBQOSA-N
XLogP4.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290254
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290303
[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate
CID 174936360
N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128252
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
2,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86820807
N-[(4-aminopyrimidin-2-yl)methyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 75447829
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 119996967
1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 75511767
2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134082665
1-(4-hydroxy-2-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea
CID 111455538
N-[(3-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983262

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 134128250) is N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc([C@H](C)N)nc2)c(C)n1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is WECQBLYMKWKPRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-16-11-22(24(31)28-13-19-9-10-23(17(2)26)27-12-19)18(3)30(16)14-21-15-32-25(29-21)20-7-5-4-6-8-20/h4-12,15,17H,13-14,26H2,1-3H3,(H,28,31)/t17-/m0/s1.
What are the key properties of N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134128250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).