N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H29N5O2S — CID 9026001

IUPACN-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N5O2S/c27-17(11-29-20-25-24-18(15-1-2-15)26(20)16-3-4-16)22-19(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h12-16H,1-11H2,(H2,22,23,27,28)
InChIKeyYBVLFBLKOATSHZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.38
Rot. Bonds6

About N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9026001) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9026001
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N5O2S/c27-17(11-29-20-25-24-18(15-1-2-15)26(20)16-3-4-16)22-19(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h12-16H,1-11H2,(H2,22,23,27,28)
InChIKeyYBVLFBLKOATSHZ-UHFFFAOYSA-N
XLogP3.38
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18776566
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9268013
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063
N-(1-adamantylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866608
N-cyclooctyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27628812
N-(1-cyanocyclopentyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9026788
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
N-(1-adamantylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529209
N-(1-cyanocycloheptyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55538605
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9026001) is N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(C2CC2)n1C1CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YBVLFBLKOATSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c27-17(11-29-20-25-24-18(15-1-2-15)26(20)16-3-4-16)22-19(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h12-16H,1-11H2,(H2,22,23,27,28).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9026001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).