tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate

C27H31N5O3S — CID 129052643

IUPACtert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate
SMILESCn1c(CN(CCc2nc(C(=O)NCc3ccccc3)cs2)C(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C27H31N5O3S/c1-27(2,3)35-26(34)32(17-23-29-20-12-8-9-13-22(20)31(23)4)15-14-24-30-21(18-36-24)25(33)28-16-19-10-6-5-7-11-19/h5-13,18H,14-17H2,1-4H3,(H,28,33)
InChIKeyIUSWOAOMXFRILK-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.94
Rot. Bonds8

About tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate

tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate (PubChem CID 129052643) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate
PubChem CID129052643
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Nametert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate
SMILESCn1c(CN(CCc2nc(C(=O)NCc3ccccc3)cs2)C(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C27H31N5O3S/c1-27(2,3)35-26(34)32(17-23-29-20-12-8-9-13-22(20)31(23)4)15-14-24-30-21(18-36-24)25(33)28-16-19-10-6-5-7-11-19/h5-13,18H,14-17H2,1-4H3,(H,28,33)
InChIKeyIUSWOAOMXFRILK-UHFFFAOYSA-N
XLogP4.94
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate (CID 129052643) is tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate is Cn1c(CN(CCc2nc(C(=O)NCc3ccccc3)cs2)C(=O)OC(C)(C)C)nc2ccccc21.
What is the InChIKey of tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate?
The InChIKey is IUSWOAOMXFRILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-27(2,3)35-26(34)32(17-23-29-20-12-8-9-13-22(20)31(23)4)15-14-24-30-21(18-36-24)25(33)28-16-19-10-6-5-7-11-19/h5-13,18H,14-17H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate?
tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-N-[(1-methylbenzimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 129052643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).