[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone

C16H17N5O2S — CID 97317503

IUPAC[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ncn[nH]2)n1)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C16H17N5O2S/c22-16(11-9-24-15(19-11)14-17-10-18-20-14)21-7-3-1-2-5-12(21)13-6-4-8-23-13/h4,6,8-10,12H,1-3,5,7H2,(H,17,18,20)/t12-/m0/s1
InChIKeyXKVTUFUSMWBADL-LBPRGKRZSA-N
MW343.41 g/mol
LogP3.28
Rot. Bonds3

About [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone

[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 97317503) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone
PubChem CID97317503
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ncn[nH]2)n1)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C16H17N5O2S/c22-16(11-9-24-15(19-11)14-17-10-18-20-14)21-7-3-1-2-5-12(21)13-6-4-8-23-13/h4,6,8-10,12H,1-3,5,7H2,(H,17,18,20)/t12-/m0/s1
InChIKeyXKVTUFUSMWBADL-LBPRGKRZSA-N
XLogP3.28
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone (CID 97317503) is [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ncn[nH]2)n1)N1CCCCC[C@H]1c1ccco1.
What is the InChIKey of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is XKVTUFUSMWBADL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-16(11-9-24-15(19-11)14-17-10-18-20-14)21-7-3-1-2-5-12(21)13-6-4-8-23-13/h4,6,8-10,12H,1-3,5,7H2,(H,17,18,20)/t12-/m0/s1.
What are the key properties of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 343.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 97317503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).