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]pentyl]benzamide

C27H31ClN4O3S — CID 56598838

IUPAC3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide
SMILESCCCC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C27H31ClN4O3S/c1-4-5-9-21(29-25(33)19-10-11-23(35-3)20(28)15-19)17-7-6-8-18(14-17)26(34)31-27-30-22-12-13-32(2)16-24(22)36-27/h6-8,10-11,14-15,21H,4-5,9,12-13,16H2,1-3H3,(H,29,33)(H,30,31,34)/t21-/m1/s1
InChIKeyHNKRUVHECNUJTK-OAQYLSRUSA-N
MW527.09 g/mol
LogP5.71
Rot. Bonds9

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]pentyl]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]pentyl]benzamide (PubChem CID 56598838) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 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]pentyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide
PubChem CID56598838
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide
SMILESCCCC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C27H31ClN4O3S/c1-4-5-9-21(29-25(33)19-10-11-23(35-3)20(28)15-19)17-7-6-8-18(14-17)26(34)31-27-30-22-12-13-32(2)16-24(22)36-27/h6-8,10-11,14-15,21H,4-5,9,12-13,16H2,1-3H3,(H,29,33)(H,30,31,34)/t21-/m1/s1
InChIKeyHNKRUVHECNUJTK-OAQYLSRUSA-N
XLogP5.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]pentyl]benzamide with MolForge

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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]pentyl]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]pentyl]benzamide (CID 56598838) 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]pentyl]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]pentyl]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]pentyl]benzamide is CCCC[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]pentyl]benzamide?
The InChIKey is HNKRUVHECNUJTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-4-5-9-21(29-25(33)19-10-11-23(35-3)20(28)15-19)17-7-6-8-18(14-17)26(34)31-27-30-22-12-13-32(2)16-24(22)36-27/h6-8,10-11,14-15,21H,4-5,9,12-13,16H2,1-3H3,(H,29,33)(H,30,31,34)/t21-/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]pentyl]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]pentyl]benzamide has a molecular weight of 527.09 g/mol, XLogP of 5.71, 9 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]pentyl]benzamide is sourced from PubChem (CID 56598838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).