(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H21N5O2S — CID 120922807

IUPAC(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1csc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C19H21N5O2S/c1-24-10-12(7-21-24)14-8-20-9-15(14)18(25)23-19-22-16(11-27-19)13-5-3-4-6-17(13)26-2/h3-7,10-11,14-15,20H,8-9H2,1-2H3,(H,22,23,25)/t14-,15+/m1/s1
InChIKeyNNALWCFWLNTTAL-CABCVRRESA-N
MW383.48 g/mol
LogP2.49
Rot. Bonds5

About (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120922807) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120922807
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1csc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C19H21N5O2S/c1-24-10-12(7-21-24)14-8-20-9-15(14)18(25)23-19-22-16(11-27-19)13-5-3-4-6-17(13)26-2/h3-7,10-11,14-15,20H,8-9H2,1-2H3,(H,22,23,25)/t14-,15+/m1/s1
InChIKeyNNALWCFWLNTTAL-CABCVRRESA-N
XLogP2.49
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120922807) is (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccccc1-c1csc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)n1.
What is the InChIKey of (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NNALWCFWLNTTAL-CABCVRRESA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-24-10-12(7-21-24)14-8-20-9-15(14)18(25)23-19-22-16(11-27-19)13-5-3-4-6-17(13)26-2/h3-7,10-11,14-15,20H,8-9H2,1-2H3,(H,22,23,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120922807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).