2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

C26H23ClN4O2S2 — CID 118618713

IUPAC2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N5CCC(Cc6ccc(Cl)cc6)CC5)nc4s3)ccc2o1
InChIInChI=1S/C26H23ClN4O2S2/c1-15-28-20-13-19(6-7-21(20)33-15)29-24(32)22-14-23-25(34-22)30-26(35-23)31-10-8-17(9-11-31)12-16-2-4-18(27)5-3-16/h2-7,13-14,17H,8-12H2,1H3,(H,29,32)
InChIKeyFPGBRQPQYBIIPZ-UHFFFAOYSA-N
MW523.08 g/mol
LogP7.17
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618713) has the molecular formula C26H23ClN4O2S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618713
Molecular FormulaC26H23ClN4O2S2
Molecular Weight523.08 g/mol
Exact Mass522.10
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N5CCC(Cc6ccc(Cl)cc6)CC5)nc4s3)ccc2o1
InChIInChI=1S/C26H23ClN4O2S2/c1-15-28-20-13-19(6-7-21(20)33-15)29-24(32)22-14-23-25(34-22)30-26(35-23)31-10-8-17(9-11-31)12-16-2-4-18(27)5-3-16/h2-7,13-14,17H,8-12H2,1H3,(H,29,32)
InChIKeyFPGBRQPQYBIIPZ-UHFFFAOYSA-N
XLogP7.17
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618353
N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 140783698
2-[4-(4-chlorobenzoyl)piperidin-1-yl]-N-(4-fluorophenyl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 140783713
2-[2-hydroxyethyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618336
2-(2-methyl-1,3-benzoxazol-6-yl)-1-(2-piperidin-1-ylthieno[2,3-d][1,3]thiazol-5-yl)ethanone
CID 158881016
N-(2-methyl-1,3-benzoxazol-5-yl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 9453874
2-[2-methoxyethyl(propan-2-yl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618637
1-(methoxymethyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-morpholin-4-ylthieno[2,3-d]imidazole-5-carboxamide
CID 118618295
5-chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625344
1-(4-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide
CID 37040333
N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618399
4-chloro-2-fluoro-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 25474421

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618713) is 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(Cc6ccc(Cl)cc6)CC5)nc4s3)ccc2o1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is FPGBRQPQYBIIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S2/c1-15-28-20-13-19(6-7-21(20)33-15)29-24(32)22-14-23-25(34-22)30-26(35-23)31-10-8-17(9-11-31)12-16-2-4-18(27)5-3-16/h2-7,13-14,17H,8-12H2,1H3,(H,29,32).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 523.08 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).