3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide

C27H29ClN4O3S — CID 23108593

IUPAC3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCC(C#N)(c3ncc(CNC(=O)c4cccc(Cl)c4C)s3)CC2)cc1OC
InChIInChI=1S/C27H29ClN4O3S/c1-18-21(5-4-6-22(18)28)25(33)30-14-20-15-31-26(36-20)27(17-29)9-11-32(12-10-27)16-19-7-8-23(34-2)24(13-19)35-3/h4-8,13,15H,9-12,14,16H2,1-3H3,(H,30,33)
InChIKeyNBVVMRQCZXYTAQ-UHFFFAOYSA-N
MW525.07 g/mol
LogP5.11
Rot. Bonds8

About 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide

3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide (PubChem CID 23108593) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
PubChem CID23108593
Molecular FormulaC27H29ClN4O3S
Molecular Weight525.07 g/mol
Exact Mass524.16
IUPAC Name3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCC(C#N)(c3ncc(CNC(=O)c4cccc(Cl)c4C)s3)CC2)cc1OC
InChIInChI=1S/C27H29ClN4O3S/c1-18-21(5-4-6-22(18)28)25(33)30-14-20-15-31-26(36-20)27(17-29)9-11-32(12-10-27)16-19-7-8-23(34-2)24(13-19)35-3/h4-8,13,15H,9-12,14,16H2,1-3H3,(H,30,33)
InChIKeyNBVVMRQCZXYTAQ-UHFFFAOYSA-N
XLogP5.11
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108891
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108491
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108802
3-chloro-N-[[4-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108813
4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
CID 23108964
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682584
N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108590
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985
N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
CID 23108490
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 31331971

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
The IUPAC name of 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide (CID 23108593) is 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide is COc1ccc(CN2CCC(C#N)(c3ncc(CNC(=O)c4cccc(Cl)c4C)s3)CC2)cc1OC.
What is the InChIKey of 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
The InChIKey is NBVVMRQCZXYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-18-21(5-4-6-22(18)28)25(33)30-14-20-15-31-26(36-20)27(17-29)9-11-32(12-10-27)16-19-7-8-23(34-2)24(13-19)35-3/h4-8,13,15H,9-12,14,16H2,1-3H3,(H,30,33).
What are the key properties of 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide has a molecular weight of 525.07 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 23108593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).