N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H17N3O2S2 — CID 112763498

IUPACN-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H17N3O2S2/c25-19(15-7-3-11-24(15)20(26)17-8-4-12-27-17)23-21-22-18-14-6-2-1-5-13(14)9-10-16(18)28-21/h1-2,4-6,8-10,12,15H,3,7,11H2,(H,22,23,25)
InChIKeyYVEAFYBPZPSEID-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.75
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 112763498) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID112763498
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H17N3O2S2/c25-19(15-7-3-11-24(15)20(26)17-8-4-12-27-17)23-21-22-18-14-6-2-1-5-13(14)9-10-16(18)28-21/h1-2,4-6,8-10,12,15H,3,7,11H2,(H,22,23,25)
InChIKeyYVEAFYBPZPSEID-UHFFFAOYSA-N
XLogP4.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630434
(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2650203
N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436210
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
N-(1-naphthalen-1-ylethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47004895
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9441448
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42117230
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78843116
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
(2S)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2475120
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42757770
N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 31490504

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 112763498) is N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is YVEAFYBPZPSEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-19(15-7-3-11-24(15)20(26)17-8-4-12-27-17)23-21-22-18-14-6-2-1-5-13(14)9-10-16(18)28-21/h1-2,4-6,8-10,12,15H,3,7,11H2,(H,22,23,25).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 112763498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).