(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C32H46N10O4S2 — CID 157411964

IUPAC(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCC1CN(Cc2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)CC(C)O1.COC[C@H]1CCCN1Cc1cnc(NC(=O)[C@H]2CCN(C#N)C2)s1
InChIInChI=1S/2C16H23N5O2S/c1-11-6-21(7-12(2)23-11)9-14-5-18-16(24-14)19-15(22)13-3-4-20(8-13)10-17;1-23-10-13-3-2-5-21(13)9-14-7-18-16(24-14)19-15(22)12-4-6-20(8-12)11-17/h5,11-13H,3-4,6-9H2,1-2H3,(H,18,19,22);7,12-13H,2-6,8-10H2,1H3,(H,18,19,22)/t11?,12?,13-;12-,13+/m00/s1
InChIKeyBOJVPOLGPNZRPM-JSNGRIBUSA-N
MW698.92 g/mol
LogP2.99
Rot. Bonds10

About (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 157411964) has the molecular formula C32H46N10O4S2 and a molecular weight of 698.92 g/mol. Its IUPAC name is (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID157411964
Molecular FormulaC32H46N10O4S2
Molecular Weight698.92 g/mol
Exact Mass698.31
IUPAC Name(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCC1CN(Cc2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)CC(C)O1.COC[C@H]1CCCN1Cc1cnc(NC(=O)[C@H]2CCN(C#N)C2)s1
InChIInChI=1S/2C16H23N5O2S/c1-11-6-21(7-12(2)23-11)9-14-5-18-16(24-14)19-15(22)13-3-4-20(8-13)10-17;1-23-10-13-3-2-5-21(13)9-14-7-18-16(24-14)19-15(22)12-4-6-20(8-12)11-17/h5,11-13H,3-4,6-9H2,1-2H3,(H,18,19,22);7,12-13H,2-6,8-10H2,1H3,(H,18,19,22)/t11?,12?,13-;12-,13+/m00/s1
InChIKeyBOJVPOLGPNZRPM-JSNGRIBUSA-N
XLogP2.99
TPSA162.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.92
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 157411964) is (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is CC1CN(Cc2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)CC(C)O1.COC[C@H]1CCCN1Cc1cnc(NC(=O)[C@H]2CCN(C#N)C2)s1.
What is the InChIKey of (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is BOJVPOLGPNZRPM-JSNGRIBUSA-N. The full InChI is InChI=1S/2C16H23N5O2S/c1-11-6-21(7-12(2)23-11)9-14-5-18-16(24-14)19-15(22)13-3-4-20(8-13)10-17;1-23-10-13-3-2-5-21(13)9-14-7-18-16(24-14)19-15(22)12-4-6-20(8-12)11-17/h5,11-13H,3-4,6-9H2,1-2H3,(H,18,19,22);7,12-13H,2-6,8-10H2,1H3,(H,18,19,22)/t11?,12?,13-;12-,13+/m00/s1.
What are the key properties of (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 698.92 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 157411964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).