3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide

C25H27ClN4O3S — CID 56598969

About 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide

3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide (PubChem CID 56598969) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide
• PubChem CID: 56598969
• Molecular Formula: C25H27ClN4O3S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.15
• IUPAC Name: 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide
• SMILES: CC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
• InChI: InChI=1S/C25H27ClN4O3S/c1-4-19(27-23(31)17-8-9-21(33-3)18(26)13-17)15-6-5-7-16(12-15)24(32)29-25-28-20-10-11-30(2)14-22(20)34-25/h5-9,12-13,19H,4,10-11,14H2,1-3H3,(H,27,31)(H,28,29,32)/t19-/m1/s1
• InChIKey: AWMGNSUDNTWRGI-LJQANCHMSA-N
• XLogP: 4.93
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide?

The IUPAC name of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide (CID 56598969) is 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide.

What is the SMILES notation for 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide?

The canonical SMILES for 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide is CC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1.

What is the InChIKey of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide?

The InChIKey is AWMGNSUDNTWRGI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-4-19(27-23(31)17-8-9-21(33-3)18(26)13-17)15-6-5-7-16(12-15)24(32)29-25-28-20-10-11-30(2)14-22(20)34-25/h5-9,12-13,19H,4,10-11,14H2,1-3H3,(H,27,31)(H,28,29,32)/t19-/m1/s1.

What are the key properties of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide?

3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide has a molecular weight of 499.04 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide is sourced from PubChem (CID 56598969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).