2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide

C29H36ClN3O2S — CID 68974537

IUPAC2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide
SMILESCOc1ccc(C(NC2CCN([C@H](C)CCNC(=O)c3c(C)cccc3Cl)CC2)c2ccsc2)cc1
InChIInChI=1S/C29H36ClN3O2S/c1-20-5-4-6-26(30)27(20)29(34)31-15-11-21(2)33-16-12-24(13-17-33)32-28(23-14-18-36-19-23)22-7-9-25(35-3)10-8-22/h4-10,14,18-19,21,24,28,32H,11-13,15-17H2,1-3H3,(H,31,34)/t21-,28?/m1/s1
InChIKeyLJOPHXLIHPMIFR-IHKRANBOSA-N
MW526.15 g/mol
LogP6.07
Rot. Bonds10

About 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide

2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide (PubChem CID 68974537) has the molecular formula C29H36ClN3O2S and a molecular weight of 526.15 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide
PubChem CID68974537
Molecular FormulaC29H36ClN3O2S
Molecular Weight526.15 g/mol
Exact Mass525.22
IUPAC Name2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide
SMILESCOc1ccc(C(NC2CCN([C@H](C)CCNC(=O)c3c(C)cccc3Cl)CC2)c2ccsc2)cc1
InChIInChI=1S/C29H36ClN3O2S/c1-20-5-4-6-26(30)27(20)29(34)31-15-11-21(2)33-16-12-24(13-17-33)32-28(23-14-18-36-19-23)22-7-9-25(35-3)10-8-22/h4-10,14,18-19,21,24,28,32H,11-13,15-17H2,1-3H3,(H,31,34)/t21-,28?/m1/s1
InChIKeyLJOPHXLIHPMIFR-IHKRANBOSA-N
XLogP6.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.15
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide?
The IUPAC name of 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide (CID 68974537) is 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide is COc1ccc(C(NC2CCN([C@H](C)CCNC(=O)c3c(C)cccc3Cl)CC2)c2ccsc2)cc1.
What is the InChIKey of 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide?
The InChIKey is LJOPHXLIHPMIFR-IHKRANBOSA-N. The full InChI is InChI=1S/C29H36ClN3O2S/c1-20-5-4-6-26(30)27(20)29(34)31-15-11-21(2)33-16-12-24(13-17-33)32-28(23-14-18-36-19-23)22-7-9-25(35-3)10-8-22/h4-10,14,18-19,21,24,28,32H,11-13,15-17H2,1-3H3,(H,31,34)/t21-,28?/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide?
2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide has a molecular weight of 526.15 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide is sourced from PubChem (CID 68974537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).