N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide

C19H22N4O2S2 — CID 11958500

IUPACN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCOc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1
InChIInChI=1S/C19H22N4O2S2/c1-11(2)8-16(24)23-19-20-12(3)17(27-19)15-10-26-18(22-15)21-13-6-5-7-14(9-13)25-4/h5-7,9-11H,8H2,1-4H3,(H,21,22)(H,20,23,24)
InChIKeyHPRDWUINIZYOTM-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.31
Rot. Bonds7

About N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide

N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 11958500) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID11958500
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCOc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1
InChIInChI=1S/C19H22N4O2S2/c1-11(2)8-16(24)23-19-20-12(3)17(27-19)15-10-26-18(22-15)21-13-6-5-7-14(9-13)25-4/h5-7,9-11H,8H2,1-4H3,(H,21,22)(H,20,23,24)
InChIKeyHPRDWUINIZYOTM-UHFFFAOYSA-N
XLogP5.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide (CID 11958500) is N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide is COc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1.
What is the InChIKey of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is HPRDWUINIZYOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-11(2)8-16(24)23-19-20-12(3)17(27-19)15-10-26-18(22-15)21-13-6-5-7-14(9-13)25-4/h5-7,9-11H,8H2,1-4H3,(H,21,22)(H,20,23,24).
What are the key properties of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 402.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 11958500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).