ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine

C22H31N5OS2 — CID 168890493

IUPACethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine
SMILESC1CCNC1.CC.CCCN(S)C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C16H16N4OS2.C4H9N.C2H6/c1-2-8-20(22)16(21)14-11-23-15(18-14)12-9-17-19(10-12)13-6-4-3-5-7-13;1-2-4-5-3-1;1-2/h3-7,9-11,22H,2,8H2,1H3;5H,1-4H2;1-2H3
InChIKeyBHRPTDHEQWYBSW-UHFFFAOYSA-N
MW445.66 g/mol
LogP5.09
Rot. Bonds5

About ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine

ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine (PubChem CID 168890493) has the molecular formula C22H31N5OS2 and a molecular weight of 445.66 g/mol. Its IUPAC name is ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine.

Molecular Properties

Compound Nameethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine
PubChem CID168890493
Molecular FormulaC22H31N5OS2
Molecular Weight445.66 g/mol
Exact Mass445.20
IUPAC Nameethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine
SMILESC1CCNC1.CC.CCCN(S)C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C16H16N4OS2.C4H9N.C2H6/c1-2-8-20(22)16(21)14-11-23-15(18-14)12-9-17-19(10-12)13-6-4-3-5-7-13;1-2-4-5-3-1;1-2/h3-7,9-11,22H,2,8H2,1H3;5H,1-4H2;1-2H3
InChIKeyBHRPTDHEQWYBSW-UHFFFAOYSA-N
XLogP5.09
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-N-ethyl-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858531
N-(2-hydroxyethyl)-N-(2-phenylethyl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86943521
2-(1-phenylpyrazol-4-yl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 176630308
N-methyl-N-(oxan-4-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858509
N-[[(2R)-morpholin-2-yl]methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858537
2-(1-phenylpyrazol-4-yl)-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119537526
[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858604
[3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858565
(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125149679
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56576076
ethane;N-piperidin-4-yl-N-propan-2-yl-2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 168890423
N-(1-amino-4-methylpentan-2-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 119588329

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine?
The IUPAC name of ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine (CID 168890493) is ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine.
What is the SMILES notation for ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine?
The canonical SMILES for ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine is C1CCNC1.CC.CCCN(S)C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine?
The InChIKey is BHRPTDHEQWYBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2.C4H9N.C2H6/c1-2-8-20(22)16(21)14-11-23-15(18-14)12-9-17-19(10-12)13-6-4-3-5-7-13;1-2-4-5-3-1;1-2/h3-7,9-11,22H,2,8H2,1H3;5H,1-4H2;1-2H3.
What are the key properties of ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine?
ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine has a molecular weight of 445.66 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine is sourced from PubChem (CID 168890493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).