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

C20H19N5OS2 — CID 169167195

IUPAC1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)propan-1-one
SMILESCc1csc(CCC(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3s2)n1
InChIInChI=1S/C20H19N5OS2/c1-12-10-27-16(23-12)6-7-17(26)25-9-8-14-18(22-11-21-14)19(25)20-24-13-4-2-3-5-15(13)28-20/h2-5,10-11,19H,6-9H2,1H3,(H,21,22)/t19-/m0/s1
InChIKeyTVPSFEDNNXMOLN-IBGZPJMESA-N
MW409.54 g/mol
LogP3.89
Rot. Bonds4

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

1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)propan-1-one (PubChem CID 169167195) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 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-(4-methyl-1,3-thiazol-2-yl)propan-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-(4-methyl-1,3-thiazol-2-yl)propan-1-one
PubChem CID169167195
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)propan-1-one
SMILESCc1csc(CCC(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3s2)n1
InChIInChI=1S/C20H19N5OS2/c1-12-10-27-16(23-12)6-7-17(26)25-9-8-14-18(22-11-21-14)19(25)20-24-13-4-2-3-5-15(13)28-20/h2-5,10-11,19H,6-9H2,1H3,(H,21,22)/t19-/m0/s1
InChIKeyTVPSFEDNNXMOLN-IBGZPJMESA-N
XLogP3.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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]-(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-ethyl-1,2,4-triazol-3-yl)methanone
CID 176763595
3-(1,3-thiazol-2-yl)-1-[(4S)-4-(1,3-thiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 169167419
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2,2-difluorocyclopropyl)methanone
CID 169167695
1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169167155
[(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-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-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 169167488
[(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]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 169167559

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-(4-methyl-1,3-thiazol-2-yl)propan-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-(4-methyl-1,3-thiazol-2-yl)propan-1-one (CID 169167195) is 1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)propan-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-(4-methyl-1,3-thiazol-2-yl)propan-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-(4-methyl-1,3-thiazol-2-yl)propan-1-one is Cc1csc(CCC(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3s2)n1.
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-(4-methyl-1,3-thiazol-2-yl)propan-1-one?
The InChIKey is TVPSFEDNNXMOLN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-12-10-27-16(23-12)6-7-17(26)25-9-8-14-18(22-11-21-14)19(25)20-24-13-4-2-3-5-15(13)28-20/h2-5,10-11,19H,6-9H2,1H3,(H,21,22)/t19-/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-(4-methyl-1,3-thiazol-2-yl)propan-1-one?
1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)propan-1-one has a molecular weight of 409.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methyl-1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 169167195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).