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

C16H27N3O2S — CID 111426894

IUPAC1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCCc1nc(C(C)NC(=O)NCC2(O)CCCCCC2)cs1
InChIInChI=1S/C16H27N3O2S/c1-3-14-19-13(10-22-14)12(2)18-15(20)17-11-16(21)8-6-4-5-7-9-16/h10,12,21H,3-9,11H2,1-2H3,(H2,17,18,20)
InChIKeyNTFNFLRRWRHSPC-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.15
Rot. Bonds5

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

1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea (PubChem CID 111426894) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea
PubChem CID111426894
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCCc1nc(C(C)NC(=O)NCC2(O)CCCCCC2)cs1
InChIInChI=1S/C16H27N3O2S/c1-3-14-19-13(10-22-14)12(2)18-15(20)17-11-16(21)8-6-4-5-7-9-16/h10,12,21H,3-9,11H2,1-2H3,(H2,17,18,20)
InChIKeyNTFNFLRRWRHSPC-UHFFFAOYSA-N
XLogP3.15
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438791
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618866
1-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886464
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111117313
3-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119886493
2-cyclopentyl-N-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 95620387
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111104396
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334655
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455461
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111104385
1-[(1-hydroxycyclohexyl)methyl]-3-(1-phenylethyl)urea
CID 110936427
1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 99117209

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The IUPAC name of 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea (CID 111426894) is 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea.
What is the SMILES notation for 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The canonical SMILES for 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea is CCc1nc(C(C)NC(=O)NCC2(O)CCCCCC2)cs1.
What is the InChIKey of 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The InChIKey is NTFNFLRRWRHSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-3-14-19-13(10-22-14)12(2)18-15(20)17-11-16(21)8-6-4-5-7-9-16/h10,12,21H,3-9,11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea has a molecular weight of 325.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea is sourced from PubChem (CID 111426894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).