N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide

C28H33FN4OS — CID 67622509

IUPACN-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide
SMILESCCC(c1cn[nH]c1)N(C)CCc1c(C(C)(C)C)sc2ccc(NC(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C28H33FN4OS/c1-6-24(19-16-30-31-17-19)33(5)14-13-22-23-15-21(11-12-25(23)35-26(22)28(2,3)4)32-27(34)18-7-9-20(29)10-8-18/h7-12,15-17,24H,6,13-14H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyZKVLKETZPPVOHR-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.94
Rot. Bonds8

About N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide

N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide (PubChem CID 67622509) has the molecular formula C28H33FN4OS and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide
PubChem CID67622509
Molecular FormulaC28H33FN4OS
Molecular Weight492.66 g/mol
Exact Mass492.24
IUPAC NameN-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide
SMILESCCC(c1cn[nH]c1)N(C)CCc1c(C(C)(C)C)sc2ccc(NC(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C28H33FN4OS/c1-6-24(19-16-30-31-17-19)33(5)14-13-22-23-15-21(11-12-25(23)35-26(22)28(2,3)4)32-27(34)18-7-9-20(29)10-8-18/h7-12,15-17,24H,6,13-14H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyZKVLKETZPPVOHR-UHFFFAOYSA-N
XLogP6.94
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955364
(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide
CID 67622262
N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide
CID 67622941
N-(4-fluorophenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237107
3,5-difluoro-4-(propylamino)-N-(1H-pyrazol-4-yl)benzamide
CID 63185488
N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide
CID 23290508
N-[(1S)-1-(1H-pyrazol-4-yl)propyl]pyridine-4-carboxamide
CID 140582861
N-[1-(4-fluorophenyl)ethyl]-4-(propanoylamino)benzamide
CID 175162344
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
2-[2-(dimethylamino)-2-oxoethoxy]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 91398668
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343353
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide (CID 67622509) is N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide is CCC(c1cn[nH]c1)N(C)CCc1c(C(C)(C)C)sc2ccc(NC(=O)c3ccc(F)cc3)cc12.
What is the InChIKey of N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide?
The InChIKey is ZKVLKETZPPVOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4OS/c1-6-24(19-16-30-31-17-19)33(5)14-13-22-23-15-21(11-12-25(23)35-26(22)28(2,3)4)32-27(34)18-7-9-20(29)10-8-18/h7-12,15-17,24H,6,13-14H2,1-5H3,(H,30,31)(H,32,34).
What are the key properties of N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide?
N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide has a molecular weight of 492.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 67622509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).