[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone

C22H18N6OS — CID 169167488

IUPAC[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESCc1ccn2ncc(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4ccccc4s3)c2c1
InChIInChI=1S/C22H18N6OS/c1-13-6-9-28-17(10-13)14(11-25-28)22(29)27-8-7-16-19(24-12-23-16)20(27)21-26-15-4-2-3-5-18(15)30-21/h2-6,9-12,20H,7-8H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyXHIKXYDQTCXZLR-FQEVSTJZSA-N
MW414.49 g/mol
LogP3.76
Rot. Bonds2

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

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone (PubChem CID 169167488) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
PubChem CID169167488
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESCc1ccn2ncc(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4ccccc4s3)c2c1
InChIInChI=1S/C22H18N6OS/c1-13-6-9-28-17(10-13)14(11-25-28)22(29)27-8-7-16-19(24-12-23-16)20(27)21-26-15-4-2-3-5-18(15)30-21/h2-6,9-12,20H,7-8H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyXHIKXYDQTCXZLR-FQEVSTJZSA-N
XLogP3.76
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone with MolForge

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Related Compounds

3-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 169167557
[(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
[4-(4-methylpyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 170333082
[(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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 176763678
[(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-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methanone
CID 176763576
[(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]-[4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
CID 176763626
1,3-benzothiazol-2-yl-[(4R)-4-(4-methylpyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169165934

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone (CID 169167488) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone is Cc1ccn2ncc(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4ccccc4s3)c2c1.
What is the InChIKey of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is XHIKXYDQTCXZLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-13-6-9-28-17(10-13)14(11-25-28)22(29)27-8-7-16-19(24-12-23-16)20(27)21-26-15-4-2-3-5-18(15)30-21/h2-6,9-12,20H,7-8H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone?
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 414.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 169167488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).