N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide

C28H26ClN3O2S2 — CID 43950768

IUPACN-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C28H26ClN3O2S2/c1-17(33)32-15-12-20-23(16-32)36-26(24(20)25-30-21-6-2-3-7-22(21)35-25)31-27(34)28(13-4-5-14-28)18-8-10-19(29)11-9-18/h2-3,6-11H,4-5,12-16H2,1H3,(H,31,34)
InChIKeyNUKGXUVVLJUHPM-UHFFFAOYSA-N
MW536.12 g/mol
LogP7.03
Rot. Bonds4

About N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide (PubChem CID 43950768) has the molecular formula C28H26ClN3O2S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
PubChem CID43950768
Molecular FormulaC28H26ClN3O2S2
Molecular Weight536.12 g/mol
Exact Mass535.12
IUPAC NameN-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C28H26ClN3O2S2/c1-17(33)32-15-12-20-23(16-32)36-26(24(20)25-30-21-6-2-3-7-22(21)35-25)31-27(34)28(13-4-5-14-28)18-8-10-19(29)11-9-18/h2-3,6-11H,4-5,12-16H2,1H3,(H,31,34)
InChIKeyNUKGXUVVLJUHPM-UHFFFAOYSA-N
XLogP7.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide (CID 43950768) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The InChIKey is NUKGXUVVLJUHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S2/c1-17(33)32-15-12-20-23(16-32)36-26(24(20)25-30-21-6-2-3-7-22(21)35-25)31-27(34)28(13-4-5-14-28)18-8-10-19(29)11-9-18/h2-3,6-11H,4-5,12-16H2,1H3,(H,31,34).
What are the key properties of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 43950768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).