N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H26ClN5O2S — CID 16586434

IUPACN-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cc1Cl
InChIInChI=1S/C20H26ClN5O2S/c1-13-7-9-25(10-8-13)19-23-24-20(26(19)15-4-5-15)29-12-18(27)22-14-3-6-17(28-2)16(21)11-14/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3,(H,22,27)
InChIKeyXTZBHRQGGYTJBK-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.24
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16586434) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16586434
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cc1Cl
InChIInChI=1S/C20H26ClN5O2S/c1-13-7-9-25(10-8-13)19-23-24-20(26(19)15-4-5-15)29-12-18(27)22-14-3-6-17(28-2)16(21)11-14/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3,(H,22,27)
InChIKeyXTZBHRQGGYTJBK-UHFFFAOYSA-N
XLogP4.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586421
N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591473
N-(4-bromo-3-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586423
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16586459
N-(2-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586417
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42334419
2-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 42334041
propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16586629
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16585998
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16586434) is N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XTZBHRQGGYTJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-13-7-9-25(10-8-13)19-23-24-20(26(19)15-4-5-15)29-12-18(27)22-14-3-6-17(28-2)16(21)11-14/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3,(H,22,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.98 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16586434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).