[2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone

C27H28N2O2S — CID 70287498

IUPAC[2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
SMILESCCCCN(CC1=CCC(O)C=C1)c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C27H28N2O2S/c1-2-3-18-29(19-20-14-16-23(30)17-15-20)27-28-24(21-10-6-4-7-11-21)26(32-27)25(31)22-12-8-5-9-13-22/h4-16,23,30H,2-3,17-19H2,1H3
InChIKeyKNGQWXGOAOHNPZ-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.89
Rot. Bonds9

About [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone

[2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone (PubChem CID 70287498) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
PubChem CID70287498
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name[2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
SMILESCCCCN(CC1=CCC(O)C=C1)c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C27H28N2O2S/c1-2-3-18-29(19-20-14-16-23(30)17-15-20)27-28-24(21-10-6-4-7-11-21)26(32-27)25(31)22-12-8-5-9-13-22/h4-16,23,30H,2-3,17-19H2,1H3
InChIKeyKNGQWXGOAOHNPZ-UHFFFAOYSA-N
XLogP5.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone?
The IUPAC name of [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone (CID 70287498) is [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone is CCCCN(CC1=CCC(O)C=C1)c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1.
What is the InChIKey of [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone?
The InChIKey is KNGQWXGOAOHNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-2-3-18-29(19-20-14-16-23(30)17-15-20)27-28-24(21-10-6-4-7-11-21)26(32-27)25(31)22-12-8-5-9-13-22/h4-16,23,30H,2-3,17-19H2,1H3.
What are the key properties of [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone?
[2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone has a molecular weight of 444.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-[(4-hydroxycyclohexa-1,5-dien-1-yl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone is sourced from PubChem (CID 70287498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).