4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol

C16H19N3OS — CID 175393246

IUPAC4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol
SMILESCC1=C(O)C=CC(C)(N)C1c1cc(C)c(-c2nccs2)[nH]1
InChIInChI=1S/C16H19N3OS/c1-9-8-11(19-14(9)15-18-6-7-21-15)13-10(2)12(20)4-5-16(13,3)17/h4-8,13,19-20H,17H2,1-3H3
InChIKeyJZCDQSSASBTGCO-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.65
Rot. Bonds2

About 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol

4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol (PubChem CID 175393246) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol
PubChem CID175393246
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol
SMILESCC1=C(O)C=CC(C)(N)C1c1cc(C)c(-c2nccs2)[nH]1
InChIInChI=1S/C16H19N3OS/c1-9-8-11(19-14(9)15-18-6-7-21-15)13-10(2)12(20)4-5-16(13,3)17/h4-8,13,19-20H,17H2,1-3H3
InChIKeyJZCDQSSASBTGCO-UHFFFAOYSA-N
XLogP3.65
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol (CID 175393246) is 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol is CC1=C(O)C=CC(C)(N)C1c1cc(C)c(-c2nccs2)[nH]1.
What is the InChIKey of 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
The InChIKey is JZCDQSSASBTGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-9-8-11(19-14(9)15-18-6-7-21-15)13-10(2)12(20)4-5-16(13,3)17/h4-8,13,19-20H,17H2,1-3H3.
What are the key properties of 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol has a molecular weight of 301.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,4-dimethyl-3-[4-methyl-5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 175393246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).