N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H27N5O4S — CID 24557730

IUPACN-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NC(=O)NC3CC3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H27N5O4S/c1-13(19(27)23-20(28)22-15-7-8-15)31-21-25-24-18(14-5-9-16(29-2)10-6-14)26(21)12-17-4-3-11-30-17/h5-6,9-10,13,15,17H,3-4,7-8,11-12H2,1-2H3,(H2,22,23,27,28)
InChIKeyNTVJMNLFNOPIGP-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.60
Rot. Bonds8

About N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24557730) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24557730
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NC(=O)NC3CC3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H27N5O4S/c1-13(19(27)23-20(28)22-15-7-8-15)31-21-25-24-18(14-5-9-16(29-2)10-6-14)26(21)12-17-4-3-11-30-17/h5-6,9-10,13,15,17H,3-4,7-8,11-12H2,1-2H3,(H2,22,23,27,28)
InChIKeyNTVJMNLFNOPIGP-UHFFFAOYSA-N
XLogP2.60
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16537662
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41071474
N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16537606
N-cyclopropyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78502372
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046568
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418677

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24557730) is N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)NC(=O)NC3CC3)n2CC2CCCO2)cc1.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NTVJMNLFNOPIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-13(19(27)23-20(28)22-15-7-8-15)31-21-25-24-18(14-5-9-16(29-2)10-6-14)26(21)12-17-4-3-11-30-17/h5-6,9-10,13,15,17H,3-4,7-8,11-12H2,1-2H3,(H2,22,23,27,28).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 445.55 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24557730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).