N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide

C26H30N4O5S — CID 3375110

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C26H30N4O5S/c1-17(2)19-5-7-20(8-6-19)28-26(32)30(10-11-33-3)14-24-29-21(15-36-24)25(31)27-13-18-4-9-22-23(12-18)35-16-34-22/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyBNDUIYCWOSPPFN-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.61
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3375110) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3375110
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C26H30N4O5S/c1-17(2)19-5-7-20(8-6-19)28-26(32)30(10-11-33-3)14-24-29-21(15-36-24)25(31)27-13-18-4-9-22-23(12-18)35-16-34-22/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyBNDUIYCWOSPPFN-UHFFFAOYSA-N
XLogP4.61
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4214772
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 3913936
N-(furan-2-ylmethyl)-2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4679622
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4693411
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 3375110) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is COCCN(Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BNDUIYCWOSPPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-17(2)19-5-7-20(8-6-19)28-26(32)30(10-11-33-3)14-24-29-21(15-36-24)25(31)27-13-18-4-9-22-23(12-18)35-16-34-22/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3375110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).