(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide

C15H21N5OS — CID 129329748

IUPAC(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCc1nc2c(s1)CCC[C@H]2CN(C)C(=O)[C@H](C)n1cncn1
InChIInChI=1S/C15H21N5OS/c1-10(20-9-16-8-17-20)15(21)19(3)7-12-5-4-6-13-14(12)18-11(2)22-13/h8-10,12H,4-7H2,1-3H3/t10-,12-/m0/s1
InChIKeyGLVUQTOEPCPPQC-JQWIXIFHSA-N
MW319.43 g/mol
LogP2.18
Rot. Bonds4

About (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 129329748) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID129329748
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCc1nc2c(s1)CCC[C@H]2CN(C)C(=O)[C@H](C)n1cncn1
InChIInChI=1S/C15H21N5OS/c1-10(20-9-16-8-17-20)15(21)19(3)7-12-5-4-6-13-14(12)18-11(2)22-13/h8-10,12H,4-7H2,1-3H3/t10-,12-/m0/s1
InChIKeyGLVUQTOEPCPPQC-JQWIXIFHSA-N
XLogP2.18
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 129329748) is (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide is Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)[C@H](C)n1cncn1.
What is the InChIKey of (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is GLVUQTOEPCPPQC-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10(20-9-16-8-17-20)15(21)19(3)7-12-5-4-6-13-14(12)18-11(2)22-13/h8-10,12H,4-7H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 319.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 129329748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).