3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea

C22H27ClN4O4S — CID 1199408

IUPAC3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1nc(C(=O)N2CCC3(CC2)OCCO3)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-15(2)27(21(29)24-17-5-3-16(23)4-6-17)13-19-25-18(14-32-19)20(28)26-9-7-22(8-10-26)30-11-12-31-22/h3-6,14-15H,7-13H2,1-2H3,(H,24,29)
InChIKeyJJPQRDGLJWCDLG-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.22
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea

3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea (PubChem CID 1199408) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
PubChem CID1199408
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1nc(C(=O)N2CCC3(CC2)OCCO3)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-15(2)27(21(29)24-17-5-3-16(23)4-6-17)13-19-25-18(14-32-19)20(28)26-9-7-22(8-10-26)30-11-12-31-22/h3-6,14-15H,7-13H2,1-2H3,(H,24,29)
InChIKeyJJPQRDGLJWCDLG-UHFFFAOYSA-N
XLogP4.22
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea with MolForge

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Related Compounds

1-[[4-(4-acetylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 1199692
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 1199395
3-(4-methoxyphenyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199713
1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 1199690
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 1032345
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 4316854
3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1200426
3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
CID 4691878
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3940290
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea (CID 1199408) is 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea is CC(C)N(Cc1nc(C(=O)N2CCC3(CC2)OCCO3)cs1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?
The InChIKey is JJPQRDGLJWCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-15(2)27(21(29)24-17-5-3-16(23)4-6-17)13-19-25-18(14-32-19)20(28)26-9-7-22(8-10-26)30-11-12-31-22/h3-6,14-15H,7-13H2,1-2H3,(H,24,29).
What are the key properties of 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?
3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea has a molecular weight of 479.00 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 1199408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).