4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol

C16H18N2O2S — CID 136889330

IUPAC4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(C3CC3)c(CNC3CC3)s2)cc1O
InChIInChI=1S/C16H18N2O2S/c19-12-6-3-10(7-13(12)20)16-18-15(9-1-2-9)14(21-16)8-17-11-4-5-11/h3,6-7,9,11,17,19-20H,1-2,4-5,8H2
InChIKeyNVNBGUDCOCGCKG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.35
Rot. Bonds5

About 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol

4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol (PubChem CID 136889330) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol
PubChem CID136889330
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(C3CC3)c(CNC3CC3)s2)cc1O
InChIInChI=1S/C16H18N2O2S/c19-12-6-3-10(7-13(12)20)16-18-15(9-1-2-9)14(21-16)8-17-11-4-5-11/h3,6-7,9,11,17,19-20H,1-2,4-5,8H2
InChIKeyNVNBGUDCOCGCKG-UHFFFAOYSA-N
XLogP3.35
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[[4-cyclopropyl-2-(4-ethylphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82437388
N-[[4-cyclopropyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82437258
N-[[4-cyclopropyl-2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114367781
4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-amine
CID 114367607
3-[5-[(cyclopropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]phenol
CID 114016134
N-[(4-cyclopropyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]cyclopentanamine
CID 82437415
1-[4-cyclopropyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82437361
N-[[2-(3-bromo-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 107915395
N-[[4-cyclopropyl-2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114367802
N-[[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82438551
4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885721
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
CID 136889181

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol (CID 136889330) is 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol is Oc1ccc(-c2nc(C3CC3)c(CNC3CC3)s2)cc1O.
What is the InChIKey of 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol?
The InChIKey is NVNBGUDCOCGCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-12-6-3-10(7-13(12)20)16-18-15(9-1-2-9)14(21-16)8-17-11-4-5-11/h3,6-7,9,11,17,19-20H,1-2,4-5,8H2.
What are the key properties of 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol?
4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol has a molecular weight of 302.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136889330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).