tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

C29H34N5O4S+ — CID 170452237

IUPACtert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(c1)[nH]c[n+]2CCN1CCOCC1
InChIInChI=1S/C29H33N5O4S/c1-29(2,3)38-28(36)32-22-8-6-20(26-5-4-16-39-26)17-23(22)31-27(35)21-7-9-25-24(18-21)30-19-34(25)11-10-33-12-14-37-15-13-33/h4-9,16-19H,10-15H2,1-3H3,(H2,31,32,35,36)/p+1
InChIKeyHEDCSXZPXSFQPL-UHFFFAOYSA-O
MW548.69 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 170452237) has the molecular formula C29H34N5O4S+ and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID170452237
Molecular FormulaC29H34N5O4S+
Molecular Weight548.69 g/mol
Exact Mass548.23
IUPAC Nametert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(c1)[nH]c[n+]2CCN1CCOCC1
InChIInChI=1S/C29H33N5O4S/c1-29(2,3)38-28(36)32-22-8-6-20(26-5-4-16-39-26)17-23(22)31-27(35)21-7-9-25-24(18-21)30-19-34(25)11-10-33-12-14-37-15-13-33/h4-9,16-19H,10-15H2,1-3H3,(H2,31,32,35,36)/p+1
InChIKeyHEDCSXZPXSFQPL-UHFFFAOYSA-O
XLogP5.12
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 170452237) is tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(c1)[nH]c[n+]2CCN1CCOCC1.
What is the InChIKey of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is HEDCSXZPXSFQPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33N5O4S/c1-29(2,3)38-28(36)32-22-8-6-20(26-5-4-16-39-26)17-23(22)31-27(35)21-7-9-25-24(18-21)30-19-34(25)11-10-33-12-14-37-15-13-33/h4-9,16-19H,10-15H2,1-3H3,(H2,31,32,35,36)/p+1.
What are the key properties of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 548.69 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 170452237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).