(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride

C17H19ClN6OS2 — CID 120928717

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(Sc3nncs3)cc2)cn1
InChIInChI=1S/C17H18N6OS2.ClH/c1-23-9-11(6-20-23)14-7-18-8-15(14)16(24)21-12-2-4-13(5-3-12)26-17-22-19-10-25-17;/h2-6,9-10,14-15,18H,7-8H2,1H3,(H,21,24);1H/t14-,15+;/m1./s1
InChIKeyHOXKYCANEBSBRJ-LIOBNPLQSA-N
MW422.97 g/mol
LogP2.79
Rot. Bonds5

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120928717) has the molecular formula C17H19ClN6OS2 and a molecular weight of 422.97 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120928717
Molecular FormulaC17H19ClN6OS2
Molecular Weight422.97 g/mol
Exact Mass422.08
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(Sc3nncs3)cc2)cn1
InChIInChI=1S/C17H18N6OS2.ClH/c1-23-9-11(6-20-23)14-7-18-8-15(14)16(24)21-12-2-4-13(5-3-12)26-17-22-19-10-25-17;/h2-6,9-10,14-15,18H,7-8H2,1H3,(H,21,24);1H/t14-,15+;/m1./s1
InChIKeyHOXKYCANEBSBRJ-LIOBNPLQSA-N
XLogP2.79
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.97
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 94210735
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[4-(2,2-difluoroethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935833
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920176
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
CID 120928327

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120928717) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(Sc3nncs3)cc2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is HOXKYCANEBSBRJ-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H18N6OS2.ClH/c1-23-9-11(6-20-23)14-7-18-8-15(14)16(24)21-12-2-4-13(5-3-12)26-17-22-19-10-25-17;/h2-6,9-10,14-15,18H,7-8H2,1H3,(H,21,24);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 422.97 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120928717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).