1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one

C21H24N4OS — CID 176763623

IUPAC1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H24N4OS/c26-18(10-9-14-5-1-2-6-14)25-12-11-16-19(23-13-22-16)20(25)21-24-15-7-3-4-8-17(15)27-21/h3-4,7-8,13-14,20H,1-2,5-6,9-12H2,(H,22,23)/t20-/m0/s1
InChIKeyCNZQXBOSBVCJJM-FQEVSTJZSA-N
MW380.52 g/mol
LogP4.46
Rot. Bonds4

About 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one

1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one (PubChem CID 176763623) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one
PubChem CID176763623
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H24N4OS/c26-18(10-9-14-5-1-2-6-14)25-12-11-16-19(23-13-22-16)20(25)21-24-15-7-3-4-8-17(15)27-21/h3-4,7-8,13-14,20H,1-2,5-6,9-12H2,(H,22,23)/t20-/m0/s1
InChIKeyCNZQXBOSBVCJJM-FQEVSTJZSA-N
XLogP4.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one (CID 176763623) is 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one?
The InChIKey is CNZQXBOSBVCJJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N4OS/c26-18(10-9-14-5-1-2-6-14)25-12-11-16-19(23-13-22-16)20(25)21-24-15-7-3-4-8-17(15)27-21/h3-4,7-8,13-14,20H,1-2,5-6,9-12H2,(H,22,23)/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one?
1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one has a molecular weight of 380.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 176763623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).