tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C24H31N5O5S — CID 169085752

IUPACtert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(=O)n(CC2CCOCC2)c2cc(-c3csc(NC(=O)CNC(=O)OC(C)(C)C)n3)ccc21
InChIInChI=1S/C24H31N5O5S/c1-24(2,3)34-22(31)25-12-20(30)27-21-26-17(14-35-21)16-5-6-18-19(11-16)29(23(32)28(18)4)13-15-7-9-33-10-8-15/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,25,31)(H,26,27,30)
InChIKeyBMEPWJSVTLYJHN-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 169085752) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID169085752
Molecular FormulaC24H31N5O5S
Molecular Weight501.61 g/mol
Exact Mass501.20
IUPAC Nametert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(=O)n(CC2CCOCC2)c2cc(-c3csc(NC(=O)CNC(=O)OC(C)(C)C)n3)ccc21
InChIInChI=1S/C24H31N5O5S/c1-24(2,3)34-22(31)25-12-20(30)27-21-26-17(14-35-21)16-5-6-18-19(11-16)29(23(32)28(18)4)13-15-7-9-33-10-8-15/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,25,31)(H,26,27,30)
InChIKeyBMEPWJSVTLYJHN-UHFFFAOYSA-N
XLogP3.35
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
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6-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
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tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 169085752) is tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is Cn1c(=O)n(CC2CCOCC2)c2cc(-c3csc(NC(=O)CNC(=O)OC(C)(C)C)n3)ccc21.
What is the InChIKey of tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is BMEPWJSVTLYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-24(2,3)34-22(31)25-12-20(30)27-21-26-17(14-35-21)16-5-6-18-19(11-16)29(23(32)28(18)4)13-15-7-9-33-10-8-15/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,25,31)(H,26,27,30).
What are the key properties of tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 501.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 169085752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).