N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide

C23H27N5O2S2 — CID 1439485

IUPACN-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide
SMILESCc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C23H27N5O2S2/c1-15-13-17(24-22(30)16-7-4-3-5-8-16)10-11-18(15)25-20(29)14-32-23-27-26-21(28(23)2)19-9-6-12-31-19/h6,9-13,16H,3-5,7-8,14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyKTBKEKQOTCMKBT-UHFFFAOYSA-N
MW469.64 g/mol
LogP5.10
Rot. Bonds7

About N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide

N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide (PubChem CID 1439485) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide
PubChem CID1439485
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC NameN-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide
SMILESCc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C23H27N5O2S2/c1-15-13-17(24-22(30)16-7-4-3-5-8-16)10-11-18(15)25-20(29)14-32-23-27-26-21(28(23)2)19-9-6-12-31-19/h6,9-13,16H,3-5,7-8,14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyKTBKEKQOTCMKBT-UHFFFAOYSA-N
XLogP5.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439482
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439500
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439508
N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442388
N-[3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442408
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24572485
N-[3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 5018636
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide (CID 1439485) is N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide is Cc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide?
The InChIKey is KTBKEKQOTCMKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-15-13-17(24-22(30)16-7-4-3-5-8-16)10-11-18(15)25-20(29)14-32-23-27-26-21(28(23)2)19-9-6-12-31-19/h6,9-13,16H,3-5,7-8,14H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide?
N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide has a molecular weight of 469.64 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 1439485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).