N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride

C31H30Cl2N4O3S4 — CID 44920042

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)C1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C31H29ClN4O3S4.ClH/c32-26-12-13-27(42-26)43(38,39)36-15-6-9-21(18-36)29(37)34-31-28(30-33-23-10-4-5-11-24(23)40-30)22-14-16-35(19-25(22)41-31)17-20-7-2-1-3-8-20;/h1-5,7-8,10-13,21H,6,9,14-19H2,(H,34,37);1H
InChIKeyLSSYRPWERFUOOT-UHFFFAOYSA-N
MW705.78 g/mol
LogP7.76
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride (PubChem CID 44920042) has the molecular formula C31H30Cl2N4O3S4 and a molecular weight of 705.78 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
PubChem CID44920042
Molecular FormulaC31H30Cl2N4O3S4
Molecular Weight705.78 g/mol
Exact Mass704.06
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)C1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C31H29ClN4O3S4.ClH/c32-26-12-13-27(42-26)43(38,39)36-15-6-9-21(18-36)29(37)34-31-28(30-33-23-10-4-5-11-24(23)40-30)22-14-16-35(19-25(22)41-31)17-20-7-2-1-3-8-20;/h1-5,7-8,10-13,21H,6,9,14-19H2,(H,34,37);1H
InChIKeyLSSYRPWERFUOOT-UHFFFAOYSA-N
XLogP7.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44973663
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 3395062
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826134
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide;hydrochloride
CID 44973638
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 4107482
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980627
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043994
ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 23793662
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4985735
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043995
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride
CID 121023686
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide
CID 5073316

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride (CID 44920042) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride is Cl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)C1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
The InChIKey is LSSYRPWERFUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S4.ClH/c32-26-12-13-27(42-26)43(38,39)36-15-6-9-21(18-36)29(37)34-31-28(30-33-23-10-4-5-11-24(23)40-30)22-14-16-35(19-25(22)41-31)17-20-7-2-1-3-8-20;/h1-5,7-8,10-13,21H,6,9,14-19H2,(H,34,37);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride has a molecular weight of 705.78 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44920042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).