(3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

C20H18N4O2S — CID 118980129

IUPAC(3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N(C#N)C(=O)[C@H]4CCNC4)sc3c2)cc1
InChIInChI=1S/C20H18N4O2S/c1-26-16-5-2-13(3-6-16)14-4-7-17-18(10-14)27-20(23-17)24(12-21)19(25)15-8-9-22-11-15/h2-7,10,15,22H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyLMQDMQSGCJQIGU-HNNXBMFYSA-N
MW378.46 g/mol
LogP3.40
Rot. Bonds4

About (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118980129) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118980129
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name(3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N(C#N)C(=O)[C@H]4CCNC4)sc3c2)cc1
InChIInChI=1S/C20H18N4O2S/c1-26-16-5-2-13(3-6-16)14-4-7-17-18(10-14)27-20(23-17)24(12-21)19(25)15-8-9-22-11-15/h2-7,10,15,22H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyLMQDMQSGCJQIGU-HNNXBMFYSA-N
XLogP3.40
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (CID 118980129) is (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is COc1ccc(-c2ccc3nc(N(C#N)C(=O)[C@H]4CCNC4)sc3c2)cc1.
What is the InChIKey of (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is LMQDMQSGCJQIGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-26-16-5-2-13(3-6-16)14-4-7-17-18(10-14)27-20(23-17)24(12-21)19(25)15-8-9-22-11-15/h2-7,10,15,22H,8-9,11H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).