N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide

C19H27N5O2S — CID 155597165

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide (PubChem CID 155597165) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide
• PubChem CID: 155597165
• Molecular Formula: C19H27N5O2S
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.19
• IUPAC Name: N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide
• SMILES: CC(C)C1CN(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)CCO1
• InChI: InChI=1S/C19H27N5O2S/c1-13(2)17-11-24(8-9-26-17)18(25)21-16-7-5-6-15(10-16)14(3)27-19-22-20-12-23(19)4/h5-7,10,12-14,17H,8-9,11H2,1-4H3,(H,21,25)/t14-,17?/m0/s1
• InChIKey: WDUFTAHOWICLPZ-MBIQTGHCSA-N
• XLogP: 3.56
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide?

The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide (CID 155597165) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide.

What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide?

The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide is CC(C)C1CN(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)CCO1.

What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide?

The InChIKey is WDUFTAHOWICLPZ-MBIQTGHCSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-13(2)17-11-24(8-9-26-17)18(25)21-16-7-5-6-15(10-16)14(3)27-19-22-20-12-23(19)4/h5-7,10,12-14,17H,8-9,11H2,1-4H3,(H,21,25)/t14-,17?/m0/s1.

What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide?

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide is sourced from PubChem (CID 155597165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).