(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

C17H32N6O2S — CID 7252858

IUPAC(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc1[C@H](CC)N(C)C
InChIInChI=1S/C17H32N6O2S/c1-7-9-10-23-14(12(8-2)22(5)6)20-21-17(23)26-13(11(3)4)15(24)19-16(18)25/h11-13H,7-10H2,1-6H3,(H3,18,19,24,25)/t12-,13-/m0/s1
InChIKeyJTKQMGULMNUNGA-STQMWFEESA-N
MW384.55 g/mol
LogP2.40
Rot. Bonds10

About (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (PubChem CID 7252858) has the molecular formula C17H32N6O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
PubChem CID7252858
Molecular FormulaC17H32N6O2S
Molecular Weight384.55 g/mol
Exact Mass384.23
IUPAC Name(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc1[C@H](CC)N(C)C
InChIInChI=1S/C17H32N6O2S/c1-7-9-10-23-14(12(8-2)22(5)6)20-21-17(23)26-13(11(3)4)15(24)19-16(18)25/h11-13H,7-10H2,1-6H3,(H3,18,19,24,25)/t12-,13-/m0/s1
InChIKeyJTKQMGULMNUNGA-STQMWFEESA-N
XLogP2.40
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (CID 7252858) is (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is CCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc1[C@H](CC)N(C)C.
What is the InChIKey of (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The InChIKey is JTKQMGULMNUNGA-STQMWFEESA-N. The full InChI is InChI=1S/C17H32N6O2S/c1-7-9-10-23-14(12(8-2)22(5)6)20-21-17(23)26-13(11(3)4)15(24)19-16(18)25/h11-13H,7-10H2,1-6H3,(H3,18,19,24,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide has a molecular weight of 384.55 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 7252858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).