1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea

C17H29N3O2S — CID 111426824

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCC(C)(C)c1nc(CNC(=O)NCC2(O)CCCCCC2)cs1
InChIInChI=1S/C17H29N3O2S/c1-16(2,3)14-20-13(11-23-14)10-18-15(21)19-12-17(22)8-6-4-5-7-9-17/h11,22H,4-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyPTPXCXLSMUFFAU-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.33
Rot. Bonds4

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea (PubChem CID 111426824) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
PubChem CID111426824
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCC(C)(C)c1nc(CNC(=O)NCC2(O)CCCCCC2)cs1
InChIInChI=1S/C17H29N3O2S/c1-16(2,3)14-20-13(11-23-14)10-18-15(21)19-12-17(22)8-6-4-5-7-9-17/h11,22H,4-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyPTPXCXLSMUFFAU-UHFFFAOYSA-N
XLogP3.33
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea with MolForge

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Related Compounds

1-(2-Cyclohexylethyl)-1-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 18467422
1-[[(4-Methyl-1,3-thiazol-2-yl)methylamino]methyl]cycloheptan-1-ol
CID 54913743
1-[[(2-Methyl-1,3-thiazol-4-yl)methylamino]methyl]cycloheptan-1-ol
CID 61281089
1-[(2-Methyl-1,3-thiazol-4-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 61509316
1-[[(2-Ethyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 62868109
1-[(1,3-Thiazol-4-ylmethylamino)methyl]cycloheptan-1-ol
CID 64415860
1-[[(2-Ethyl-1,3-thiazol-4-yl)methylamino]methyl]cycloheptan-1-ol
CID 64417842
N-[(1-hydroxycycloheptyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 64445465
N-[(1-hydroxycycloheptyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 64460718
1-[[1-(4-Methyl-1,3-thiazol-2-yl)ethylamino]methyl]cycloheptan-1-ol
CID 64480667
1-[[1-(2-Methyl-1,3-thiazol-4-yl)ethylamino]methyl]cycloheptan-1-ol
CID 65123181
2-(aminomethyl)-N-[(1-hydroxycycloheptyl)methyl]-1,3-thiazole-4-carboxamide
CID 66379467

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea (CID 111426824) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea is CC(C)(C)c1nc(CNC(=O)NCC2(O)CCCCCC2)cs1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The InChIKey is PTPXCXLSMUFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-16(2,3)14-20-13(11-23-14)10-18-15(21)19-12-17(22)8-6-4-5-7-9-17/h11,22H,4-10,12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea has a molecular weight of 339.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea is sourced from PubChem (CID 111426824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).