3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one

C21H17ClN6OS — CID 174103374

IUPAC3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one
SMILESNC=C(C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1)c1ccc(Cl)cn1
InChIInChI=1S/C21H17ClN6OS/c22-12-5-6-14(24-10-12)13(9-23)21(29)28-8-7-16-18(26-11-25-16)19(28)20-27-15-3-1-2-4-17(15)30-20/h1-6,9-11,19H,7-8,23H2,(H,25,26)/t19-/m0/s1
InChIKeyUSYOADCSADDJPX-IBGZPJMESA-N
MW436.93 g/mol
LogP3.54
Rot. Bonds3

About 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one

3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one (PubChem CID 174103374) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one
PubChem CID174103374
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one
SMILESNC=C(C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1)c1ccc(Cl)cn1
InChIInChI=1S/C21H17ClN6OS/c22-12-5-6-14(24-10-12)13(9-23)21(29)28-8-7-16-18(26-11-25-16)19(28)20-27-15-3-1-2-4-17(15)30-20/h1-6,9-11,19H,7-8,23H2,(H,25,26)/t19-/m0/s1
InChIKeyUSYOADCSADDJPX-IBGZPJMESA-N
XLogP3.54
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one
CID 169167706
(E)-3-amino-1-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-fluoro-2-pyridinyl)prop-2-en-1-one
CID 169167277
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2,2-difluorocyclopropyl)methanone
CID 169167695
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-phenyl-1,3-thiazol-2-yl)methanone
CID 169167470
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
CID 169167043
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 169167559
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone
CID 176763595
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
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-1,3-thiazol-5-yl)methanone
CID 176763637
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]methanone
CID 169167068
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methanone
CID 169167637
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 176763678

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one?
The IUPAC name of 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one (CID 174103374) is 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one is NC=C(C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1)c1ccc(Cl)cn1.
What is the InChIKey of 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one?
The InChIKey is USYOADCSADDJPX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClN6OS/c22-12-5-6-14(24-10-12)13(9-23)21(29)28-8-7-16-18(26-11-25-16)19(28)20-27-15-3-1-2-4-17(15)30-20/h1-6,9-11,19H,7-8,23H2,(H,25,26)/t19-/m0/s1.
What are the key properties of 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one?
3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one has a molecular weight of 436.93 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 174103374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).