1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide

C19H26N4OS — CID 49057974

IUPAC1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)Nc2cccc(CN3CCSCC3)c2)cn1
InChIInChI=1S/C19H26N4OS/c1-19(2,3)23-14-16(12-20-23)18(24)21-17-6-4-5-15(11-17)13-22-7-9-25-10-8-22/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,21,24)
InChIKeyAQBKSRAOVVNXHE-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.44
Rot. Bonds4

About 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide

1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 49057974) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide
PubChem CID49057974
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)Nc2cccc(CN3CCSCC3)c2)cn1
InChIInChI=1S/C19H26N4OS/c1-19(2,3)23-14-16(12-20-23)18(24)21-17-6-4-5-15(11-17)13-22-7-9-25-10-8-22/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,21,24)
InChIKeyAQBKSRAOVVNXHE-UHFFFAOYSA-N
XLogP3.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 49005408
N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
CID 86803114
2-propan-2-ylsulfonyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 49005209
2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119869794
2-(4-aminophenyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869757
N-methyl-N-[2-oxo-2-[3-(thiomorpholin-4-ylmethyl)anilino]ethyl]benzamide
CID 49005460
1-methylsulfonyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 47086715
2-(1-methylindol-3-yl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 166221496
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
N-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoxaline-6-carboxamide
CID 131906528

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide (CID 49057974) is 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)Nc2cccc(CN3CCSCC3)c2)cn1.
What is the InChIKey of 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is AQBKSRAOVVNXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-19(2,3)23-14-16(12-20-23)18(24)21-17-6-4-5-15(11-17)13-22-7-9-25-10-8-22/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 358.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 49057974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).