1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide

C26H29FN4O4S — CID 143451978

IUPAC1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H29FN4O4S/c1-17-5-10-20(15-21(17)25(33)30-11-13-36(34,35)14-12-30)29-24(32)22-16-28-31(26(2,3)4)23(22)18-6-8-19(27)9-7-18/h5-10,15-16H,11-14H2,1-4H3,(H,29,32)
InChIKeyZXZFEKYQBSVSRZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.88
Rot. Bonds4

About 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide

1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 143451978) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID143451978
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H29FN4O4S/c1-17-5-10-20(15-21(17)25(33)30-11-13-36(34,35)14-12-30)29-24(32)22-16-28-31(26(2,3)4)23(22)18-6-8-19(27)9-7-18/h5-10,15-16H,11-14H2,1-4H3,(H,29,32)
InChIKeyZXZFEKYQBSVSRZ-UHFFFAOYSA-N
XLogP3.88
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
CID 143451932
1-tert-butyl-5-(4-fluorophenyl)-N-(3-phenoxyphenyl)pyrazole-4-carboxamide
CID 143451908
1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143452336
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid
CID 143452149
5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
CID 143452106
1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
CID 143452031
1-tert-butyl-N-[1-(3-cyanopropyl)indol-6-yl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451669
4-[4-[[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
CID 143451904
5-(4-fluorophenyl)-1-methyl-N-(4-methyl-3-morpholin-4-ylsulfinylphenyl)pyrazole-4-carboxamide
CID 143451850
1-tert-butyl-5-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 46486951
5-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 63652796

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide (CID 143451978) is 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is ZXZFEKYQBSVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-17-5-10-20(15-21(17)25(33)30-11-13-36(34,35)14-12-30)29-24(32)22-16-28-31(26(2,3)4)23(22)18-6-8-19(27)9-7-18/h5-10,15-16H,11-14H2,1-4H3,(H,29,32).
What are the key properties of 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 143451978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).