N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide

C27H27N5O2S2 — CID 84973061

IUPACN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1
InChIInChI=1S/C27H27N5O2S2/c1-32(2)20-6-7-21-24(15-20)36-27(30-21)31-25(33)19-5-3-4-17(14-19)16-29-26(34)23-9-8-22(35-23)18-10-12-28-13-11-18/h3-5,8-14,20H,6-7,15-16H2,1-2H3,(H,29,34)(H,30,31,33)/t20-/m0/s1
InChIKeyRVAAHISRUPOYKA-FQEVSTJZSA-N
MW517.68 g/mol
LogP4.87
Rot. Bonds7

About N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide (PubChem CID 84973061) has the molecular formula C27H27N5O2S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide
PubChem CID84973061
Molecular FormulaC27H27N5O2S2
Molecular Weight517.68 g/mol
Exact Mass517.16
IUPAC NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1
InChIInChI=1S/C27H27N5O2S2/c1-32(2)20-6-7-21-24(15-20)36-27(30-21)31-25(33)19-5-3-4-17(14-19)16-29-26(34)23-9-8-22(35-23)18-10-12-28-13-11-18/h3-5,8-14,20H,6-7,15-16H2,1-2H3,(H,29,34)(H,30,31,33)/t20-/m0/s1
InChIKeyRVAAHISRUPOYKA-FQEVSTJZSA-N
XLogP4.87
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Tak-715
CID 9952773
N-[4-(3,5-dimethylphenyl)-5-(4-pyridyl)-1,3-thiazol-2-yl]nicotinamide
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3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
CID 20823952
Indole-based 6-membered lactam, 3e
CID 44143547
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 60148495
N-[4-(3,5-dimethylphenyl)-5-pyridin-4-yl-1,3-thiazol-2-yl]-5-tritiopyridine-3-carboxamide
CID 166635231
2-Amino-benzothiazole-6-carboxylic acid (3-methyl-pyridin-2-yl)-amide
CID 652148
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 1258198
3-methyl-N-(1,3-thiazol-2-yl)-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2488718
N-[4-(2-Propyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-benzamide
CID 10179981
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]phenylacetamide
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CID 11675697

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide (CID 84973061) is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1.
What is the InChIKey of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide?
The InChIKey is RVAAHISRUPOYKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27N5O2S2/c1-32(2)20-6-7-21-24(15-20)36-27(30-21)31-25(33)19-5-3-4-17(14-19)16-29-26(34)23-9-8-22(35-23)18-10-12-28-13-11-18/h3-5,8-14,20H,6-7,15-16H2,1-2H3,(H,29,34)(H,30,31,33)/t20-/m0/s1.
What are the key properties of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide?
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide has a molecular weight of 517.68 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 84973061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).