N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

C28H29N5O2S — CID 123451481

IUPACN-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCC1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIInChI=1S/C28H29N5O2S/c1-2-18-11-12-23-25(15-18)36-27(31-23)32-26(34)21-8-4-7-20(16-21)24-10-5-13-33(24)28(35)30-22-9-3-6-19(14-22)17-29/h3-4,6-9,14,16,18,24H,2,5,10-13,15H2,1H3,(H,30,35)(H,31,32,34)
InChIKeyJUDGTBSGUTWGCH-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.15
Rot. Bonds5

About N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 123451481) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID123451481
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCC1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIInChI=1S/C28H29N5O2S/c1-2-18-11-12-23-25(15-18)36-27(31-23)32-26(34)21-8-4-7-20(16-21)24-10-5-13-33(24)28(35)30-22-9-3-6-19(14-22)17-29/h3-4,6-9,14,16,18,24H,2,5,10-13,15H2,1H3,(H,30,35)(H,31,32,34)
InChIKeyJUDGTBSGUTWGCH-UHFFFAOYSA-N
XLogP6.15
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56597901
(2R)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 88591178
N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561509
N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123545889
N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123828422
2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide
CID 123578067
N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 88561615
3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597593
2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
CID 88585065
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
CID 123452871
N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66654833

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 123451481) is N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is CCC1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is JUDGTBSGUTWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-2-18-11-12-23-25(15-18)36-27(31-23)32-26(34)21-8-4-7-20(16-21)24-10-5-13-33(24)28(35)30-22-9-3-6-19(14-22)17-29/h3-4,6-9,14,16,18,24H,2,5,10-13,15H2,1H3,(H,30,35)(H,31,32,34).
What are the key properties of N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123451481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).