(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C16H23N5O2S — CID 39795457

IUPAC(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23N5O2S/c1-9(24-15-17-8-18-21-15)13(22)19-14(23)20-16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10?,11?,12?,16?/m0/s1
InChIKeyFMFVPYXFPJRQLZ-HMHCLHNZSA-N
MW349.46 g/mol
LogP2.08
Rot. Bonds4

About (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 39795457) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID39795457
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23N5O2S/c1-9(24-15-17-8-18-21-15)13(22)19-14(23)20-16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10?,11?,12?,16?/m0/s1
InChIKeyFMFVPYXFPJRQLZ-HMHCLHNZSA-N
XLogP2.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 39795457) is (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@H](Sc1ncn[nH]1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is FMFVPYXFPJRQLZ-HMHCLHNZSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-9(24-15-17-8-18-21-15)13(22)19-14(23)20-16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10?,11?,12?,16?/m0/s1.
What are the key properties of (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 349.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 39795457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).