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

C16H25Cl2N5OS — CID 120942262

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCCC(C)(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1nccs1.Cl.Cl
InChIInChI=1S/C16H23N5OS.2ClH/c1-4-16(2,15-18-5-6-23-15)20-14(22)13-9-17-8-12(13)11-7-19-21(3)10-11;;/h5-7,10,12-13,17H,4,8-9H2,1-3H3,(H,20,22);2*1H/t12-,13+,16?;;/m1../s1
InChIKeyFHXSYEBXRSTXHZ-SQQAKWOHSA-N
MW406.38 g/mol
LogP2.46
Rot. Bonds5

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120942262) has the molecular formula C16H25Cl2N5OS and a molecular weight of 406.38 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120942262
Molecular FormulaC16H25Cl2N5OS
Molecular Weight406.38 g/mol
Exact Mass405.12
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCCC(C)(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1nccs1.Cl.Cl
InChIInChI=1S/C16H23N5OS.2ClH/c1-4-16(2,15-18-5-6-23-15)20-14(22)13-9-17-8-12(13)11-7-19-21(3)10-11;;/h5-7,10,12-13,17H,4,8-9H2,1-3H3,(H,20,22);2*1H/t12-,13+,16?;;/m1../s1
InChIKeyFHXSYEBXRSTXHZ-SQQAKWOHSA-N
XLogP2.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 120939712
N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide
CID 119892445
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935905
(3R,4S)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933209
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
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N-[2-(1,3-thiazol-2-yl)butan-2-yl]morpholine-2-carboxamide
CID 119892435
(3R,4S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120942521
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120940784
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide
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CID 120931393

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride (CID 120942262) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride is CCC(C)(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1nccs1.Cl.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is FHXSYEBXRSTXHZ-SQQAKWOHSA-N. The full InChI is InChI=1S/C16H23N5OS.2ClH/c1-4-16(2,15-18-5-6-23-15)20-14(22)13-9-17-8-12(13)11-7-19-21(3)10-11;;/h5-7,10,12-13,17H,4,8-9H2,1-3H3,(H,20,22);2*1H/t12-,13+,16?;;/m1../s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 406.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(1,3-thiazol-2-yl)butan-2-yl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120942262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).