tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate

C25H24F2N4O4S — CID 126737489

IUPACtert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C25H24F2N4O4S/c1-25(2,3)35-24(34)28-15-5-4-6-16(12-15)31-18-8-7-14(13-32)11-17(18)29-23(31)30-22(33)20-10-9-19(36-20)21(26)27/h4-12,21,32H,13H2,1-3H3,(H,28,34)(H,29,30,33)
InChIKeySRMFNLYXQZJMEX-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate

tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate (PubChem CID 126737489) has the molecular formula C25H24F2N4O4S and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate
PubChem CID126737489
Molecular FormulaC25H24F2N4O4S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Nametert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C25H24F2N4O4S/c1-25(2,3)35-24(34)28-15-5-4-6-16(12-15)31-18-8-7-14(13-32)11-17(18)29-23(31)30-22(33)20-10-9-19(36-20)21(26)27/h4-12,21,32H,13H2,1-3H3,(H,28,34)(H,29,30,33)
InChIKeySRMFNLYXQZJMEX-UHFFFAOYSA-N
XLogP6.12
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate (CID 126737489) is tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate?
The InChIKey is SRMFNLYXQZJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c1-25(2,3)35-24(34)28-15-5-4-6-16(12-15)31-18-8-7-14(13-32)11-17(18)29-23(31)30-22(33)20-10-9-19(36-20)21(26)27/h4-12,21,32H,13H2,1-3H3,(H,28,34)(H,29,30,33).
What are the key properties of tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate?
tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate has a molecular weight of 514.55 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 126737489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).