N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C18H23FN4O3S2 — CID 112825220

IUPACN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)N3CCCN(S(C)(=O)=O)CC3)s2)cc1F
InChIInChI=1S/C18H23FN4O3S2/c1-13-4-5-14(11-16(13)19)10-15-12-20-17(27-15)21-18(24)22-6-3-7-23(9-8-22)28(2,25)26/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,21,24)
InChIKeySWOYURBDSAYTJC-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.68
Rot. Bonds4

About N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 112825220) has the molecular formula C18H23FN4O3S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID112825220
Molecular FormulaC18H23FN4O3S2
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)N3CCCN(S(C)(=O)=O)CC3)s2)cc1F
InChIInChI=1S/C18H23FN4O3S2/c1-13-4-5-14(11-16(13)19)10-15-12-20-17(27-15)21-18(24)22-6-3-7-23(9-8-22)28(2,25)26/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,21,24)
InChIKeySWOYURBDSAYTJC-UHFFFAOYSA-N
XLogP2.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 112825220) is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is Cc1ccc(Cc2cnc(NC(=O)N3CCCN(S(C)(=O)=O)CC3)s2)cc1F.
What is the InChIKey of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is SWOYURBDSAYTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S2/c1-13-4-5-14(11-16(13)19)10-15-12-20-17(27-15)21-18(24)22-6-3-7-23(9-8-22)28(2,25)26/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,21,24).
What are the key properties of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).