2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C34H39N5O2S — CID 163729808

IUPAC2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCc1cscc1-c1cnc(N)c(C(=O)N[C@H]2CCC[C@@H]2OCc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2)c1
InChIInChI=1S/C34H39N5O2S/c1-23-21-42-22-30(23)28-17-29(33(35)37-18-28)34(40)38-31-3-2-4-32(31)41-20-25-7-11-27(12-8-25)26-9-5-24(6-10-26)19-39-15-13-36-14-16-39/h5-12,17-18,21-22,31-32,36H,2-4,13-16,19-20H2,1H3,(H2,35,37)(H,38,40)/t31-,32-/m0/s1
InChIKeyKYQLMLYAUBYNRD-ACHIHNKUSA-N
MW581.79 g/mol
LogP5.64
Rot. Bonds9

About 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 163729808) has the molecular formula C34H39N5O2S and a molecular weight of 581.79 g/mol. Its IUPAC name is 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID163729808
Molecular FormulaC34H39N5O2S
Molecular Weight581.79 g/mol
Exact Mass581.28
IUPAC Name2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCc1cscc1-c1cnc(N)c(C(=O)N[C@H]2CCC[C@@H]2OCc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2)c1
InChIInChI=1S/C34H39N5O2S/c1-23-21-42-22-30(23)28-17-29(33(35)37-18-28)34(40)38-31-3-2-4-32(31)41-20-25-7-11-27(12-8-25)26-9-5-24(6-10-26)19-39-15-13-36-14-16-39/h5-12,17-18,21-22,31-32,36H,2-4,13-16,19-20H2,1H3,(H2,35,37)(H,38,40)/t31-,32-/m0/s1
InChIKeyKYQLMLYAUBYNRD-ACHIHNKUSA-N
XLogP5.64
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.79
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 163729808) is 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is Cc1cscc1-c1cnc(N)c(C(=O)N[C@H]2CCC[C@@H]2OCc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2)c1.
What is the InChIKey of 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is KYQLMLYAUBYNRD-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H39N5O2S/c1-23-21-42-22-30(23)28-17-29(33(35)37-18-28)34(40)38-31-3-2-4-32(31)41-20-25-7-11-27(12-8-25)26-9-5-24(6-10-26)19-39-15-13-36-14-16-39/h5-12,17-18,21-22,31-32,36H,2-4,13-16,19-20H2,1H3,(H2,35,37)(H,38,40)/t31-,32-/m0/s1.
What are the key properties of 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 581.79 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methylthiophen-3-yl)-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 163729808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).