N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H27N6O3S+ — CID 7488609

IUPACN-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(N)=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H26N6O3S/c1-13(24-10-4-3-5-11-24)17-22-23-19(29-12-16(26)21-18(20)27)25(17)14-6-8-15(28-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3,(H3,20,21,26,27)/p+1/t13-/m1/s1
InChIKeyKYPRBZURFJEVON-CYBMUJFWSA-O
MW419.53 g/mol
LogP0.69
Rot. Bonds7

About N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7488609) has the molecular formula C19H27N6O3S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7488609
Molecular FormulaC19H27N6O3S+
Molecular Weight419.53 g/mol
Exact Mass419.19
IUPAC NameN-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(N)=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H26N6O3S/c1-13(24-10-4-3-5-11-24)17-22-23-19(29-12-16(26)21-18(20)27)25(17)14-6-8-15(28-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3,(H3,20,21,26,27)/p+1/t13-/m1/s1
InChIKeyKYPRBZURFJEVON-CYBMUJFWSA-O
XLogP0.69
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7488600
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9267600
N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7863017
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 40862877
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2115269
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41218615
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7488609) is N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NC(N)=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1.
What is the InChIKey of N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KYPRBZURFJEVON-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H26N6O3S/c1-13(24-10-4-3-5-11-24)17-22-23-19(29-12-16(26)21-18(20)27)25(17)14-6-8-15(28-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3,(H3,20,21,26,27)/p+1/t13-/m1/s1.
What are the key properties of N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7488609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).