2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate

C23H31N5O4S — CID 87231191

IUPAC2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCc1ccc(NC(=O)Nc2ncc(CNC(=O)OCCN(C)C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H31N5O4S/c1-15-8-9-19(18(12-15)20(29)16-6-4-5-7-16)26-21(30)27-22-24-13-17(33-22)14-25-23(31)32-11-10-28(2)3/h8-9,12-13,16H,4-7,10-11,14H2,1-3H3,(H,25,31)(H2,24,26,27,30)
InChIKeyWQUJMXXSEUSDOR-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.26
Rot. Bonds9

About 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate

2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 87231191) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID87231191
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCc1ccc(NC(=O)Nc2ncc(CNC(=O)OCCN(C)C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H31N5O4S/c1-15-8-9-19(18(12-15)20(29)16-6-4-5-7-16)26-21(30)27-22-24-13-17(33-22)14-25-23(31)32-11-10-28(2)3/h8-9,12-13,16H,4-7,10-11,14H2,1-3H3,(H,25,31)(H2,24,26,27,30)
InChIKeyWQUJMXXSEUSDOR-UHFFFAOYSA-N
XLogP4.26
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
CID 159575892
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate (CID 87231191) is 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate is Cc1ccc(NC(=O)Nc2ncc(CNC(=O)OCCN(C)C)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is WQUJMXXSEUSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15-8-9-19(18(12-15)20(29)16-6-4-5-7-16)26-21(30)27-22-24-13-17(33-22)14-25-23(31)32-11-10-28(2)3/h8-9,12-13,16H,4-7,10-11,14H2,1-3H3,(H,25,31)(H2,24,26,27,30).
What are the key properties of 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate?
2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 473.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 87231191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).