1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one

C21H19FN4O2S — CID 169164363

IUPAC1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCc1c([C@@H]2c3nc[nH]c3CCN2C(=O)CCc2nccs2)oc2ccc(F)cc12
InChIInChI=1S/C21H19FN4O2S/c1-12-14-10-13(22)2-3-16(14)28-21(12)20-19-15(24-11-25-19)6-8-26(20)18(27)5-4-17-23-7-9-29-17/h2-3,7,9-11,20H,4-6,8H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyHCZTVUGRTSTJKV-FQEVSTJZSA-N
MW410.47 g/mol
LogP4.17
Rot. Bonds4

About 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one

1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 169164363) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
PubChem CID169164363
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCc1c([C@@H]2c3nc[nH]c3CCN2C(=O)CCc2nccs2)oc2ccc(F)cc12
InChIInChI=1S/C21H19FN4O2S/c1-12-14-10-13(22)2-3-16(14)28-21(12)20-19-15(24-11-25-19)6-8-26(20)18(27)5-4-17-23-7-9-29-17/h2-3,7,9-11,20H,4-6,8H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyHCZTVUGRTSTJKV-FQEVSTJZSA-N
XLogP4.17
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one (CID 169164363) is 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one is Cc1c([C@@H]2c3nc[nH]c3CCN2C(=O)CCc2nccs2)oc2ccc(F)cc12.
What is the InChIKey of 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is HCZTVUGRTSTJKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-12-14-10-13(22)2-3-16(14)28-21(12)20-19-15(24-11-25-19)6-8-26(20)18(27)5-4-17-23-7-9-29-17/h2-3,7,9-11,20H,4-6,8H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 169164363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).