N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide

C19H18N4O2S — CID 74247243

IUPACN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C1CC[C@@H](CN(Cc2ccncc2)C(=O)c2ccc3ncsc3c2)N1
InChIInChI=1S/C19H18N4O2S/c24-18-4-2-15(22-18)11-23(10-13-5-7-20-8-6-13)19(25)14-1-3-16-17(9-14)26-12-21-16/h1,3,5-9,12,15H,2,4,10-11H2,(H,22,24)/t15-/m0/s1
InChIKeyBHSFRDKIIVOLAL-HNNXBMFYSA-N
MW366.45 g/mol
LogP2.61
Rot. Bonds5

About N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide

N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 74247243) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID74247243
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C1CC[C@@H](CN(Cc2ccncc2)C(=O)c2ccc3ncsc3c2)N1
InChIInChI=1S/C19H18N4O2S/c24-18-4-2-15(22-18)11-23(10-13-5-7-20-8-6-13)19(25)14-1-3-16-17(9-14)26-12-21-16/h1,3,5-9,12,15H,2,4,10-11H2,(H,22,24)/t15-/m0/s1
InChIKeyBHSFRDKIIVOLAL-HNNXBMFYSA-N
XLogP2.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
CID 70736934
4-(dimethylamino)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 91833864
3-(2-methylpropyl)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 70772054
1-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-propan-2-yl-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 50979526
2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 91839800
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
2-[1,3-benzothiazole-6-carbonyl(carboxymethyl)amino]acetic acid
CID 63651903
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(prop-2-enylamino)-N-(pyridin-4-ylmethyl)benzamide
CID 50980890
2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42101579
5-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 29087477
N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60653832
3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
CID 60845605

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 74247243) is N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide is O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)c2ccc3ncsc3c2)N1.
What is the InChIKey of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is BHSFRDKIIVOLAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-18-4-2-15(22-18)11-23(10-13-5-7-20-8-6-13)19(25)14-1-3-16-17(9-14)26-12-21-16/h1,3,5-9,12,15H,2,4,10-11H2,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide?
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 74247243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).