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

C18H18N6OS — CID 95216096

IUPAC3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCc3[nH]cnc3[C@@H]2c2cccn2-c2nccs2)on1
InChIInChI=1S/C18H18N6OS/c1-12-9-13(25-22-12)10-23-7-4-14-16(21-11-20-14)17(23)15-3-2-6-24(15)18-19-5-8-26-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyPRQJSBYRCLXDSU-KRWDZBQOSA-N
MW366.45 g/mol
LogP3.10
Rot. Bonds4

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

3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole (PubChem CID 95216096) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
PubChem CID95216096
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCc3[nH]cnc3[C@@H]2c2cccn2-c2nccs2)on1
InChIInChI=1S/C18H18N6OS/c1-12-9-13(25-22-12)10-23-7-4-14-16(21-11-20-14)17(23)15-3-2-6-24(15)18-19-5-8-26-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyPRQJSBYRCLXDSU-KRWDZBQOSA-N
XLogP3.10
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole (CID 95216096) is 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole is Cc1cc(CN2CCc3[nH]cnc3[C@@H]2c2cccn2-c2nccs2)on1.
What is the InChIKey of 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole?
The InChIKey is PRQJSBYRCLXDSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-12-9-13(25-22-12)10-23-7-4-14-16(21-11-20-14)17(23)15-3-2-6-24(15)18-19-5-8-26-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole?
3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole has a molecular weight of 366.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(4S)-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 95216096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).