4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide

C18H19F3N4O2S — CID 78874921

IUPAC4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)Nc3nc(C(F)(F)F)cs3)CC2)c1
InChIInChI=1S/C18H19F3N4O2S/c1-12-4-2-5-13(10-12)15(26)24-6-3-7-25(9-8-24)17(27)23-16-22-14(11-28-16)18(19,20)21/h2,4-5,10-11H,3,6-9H2,1H3,(H,22,23,27)
InChIKeyVUNNSQFYPBGGJX-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.85
Rot. Bonds2

About 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide

4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 78874921) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID78874921
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)Nc3nc(C(F)(F)F)cs3)CC2)c1
InChIInChI=1S/C18H19F3N4O2S/c1-12-4-2-5-13(10-12)15(26)24-6-3-7-25(9-8-24)17(27)23-16-22-14(11-28-16)18(19,20)21/h2,4-5,10-11H,3,6-9H2,1H3,(H,22,23,27)
InChIKeyVUNNSQFYPBGGJX-UHFFFAOYSA-N
XLogP3.85
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 119049830
4-(3-fluorobenzoyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 59486313
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 55564448
4-(3-fluorobenzoyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 25095820
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
4-(5-bromo-2-pyridinyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 78874916

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide (CID 78874921) is 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)Nc3nc(C(F)(F)F)cs3)CC2)c1.
What is the InChIKey of 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is VUNNSQFYPBGGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-12-4-2-5-13(10-12)15(26)24-6-3-7-25(9-8-24)17(27)23-16-22-14(11-28-16)18(19,20)21/h2,4-5,10-11H,3,6-9H2,1H3,(H,22,23,27).
What are the key properties of 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide?
4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbenzoyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).