(5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C14H21N3OS — CID 129394270

IUPAC(5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)N(C)[C@H]1CCSC1)CC2
InChIInChI=1S/C14H21N3OS/c1-9-15-12-4-3-10(7-13(12)16-9)14(18)17(2)11-5-6-19-8-11/h10-11H,3-8H2,1-2H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyYNPYIRVLOUZSIB-QWRGUYRKSA-N
MW279.41 g/mol
LogP1.79
Rot. Bonds2

About (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 129394270) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID129394270
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name(5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)N(C)[C@H]1CCSC1)CC2
InChIInChI=1S/C14H21N3OS/c1-9-15-12-4-3-10(7-13(12)16-9)14(18)17(2)11-5-6-19-8-11/h10-11H,3-8H2,1-2H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyYNPYIRVLOUZSIB-QWRGUYRKSA-N
XLogP1.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 129394270) is (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is Cc1nc2c([nH]1)C[C@@H](C(=O)N(C)[C@H]1CCSC1)CC2.
What is the InChIKey of (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is YNPYIRVLOUZSIB-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9-15-12-4-3-10(7-13(12)16-9)14(18)17(2)11-5-6-19-8-11/h10-11H,3-8H2,1-2H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N,2-dimethyl-N-[(3S)-thiolan-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 129394270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).