tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C27H34N6O4S — CID 145488700

IUPACtert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCCCCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1nccs1
InChIInChI=1S/C27H34N6O4S/c1-5-6-9-15-33(25(35)32-24-28-14-16-38-24)18-19-12-13-22(29-17-19)23(34)30-20-10-7-8-11-21(20)31-26(36)37-27(2,3)4/h7-8,10-14,16-17H,5-6,9,15,18H2,1-4H3,(H,30,34)(H,31,36)(H,28,32,35)
InChIKeyXUMZDOVBCYQUAI-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.36
Rot. Bonds10

About tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 145488700) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
PubChem CID145488700
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Nametert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCCCCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1nccs1
InChIInChI=1S/C27H34N6O4S/c1-5-6-9-15-33(25(35)32-24-28-14-16-38-24)18-19-12-13-22(29-17-19)23(34)30-20-10-7-8-11-21(20)31-26(36)37-27(2,3)4/h7-8,10-14,16-17H,5-6,9,15,18H2,1-4H3,(H,30,34)(H,31,36)(H,28,32,35)
InChIKeyXUMZDOVBCYQUAI-UHFFFAOYSA-N
XLogP6.36
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 145488700) is tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CCCCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1nccs1.
What is the InChIKey of tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is XUMZDOVBCYQUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-5-6-9-15-33(25(35)32-24-28-14-16-38-24)18-19-12-13-22(29-17-19)23(34)30-20-10-7-8-11-21(20)31-26(36)37-27(2,3)4/h7-8,10-14,16-17H,5-6,9,15,18H2,1-4H3,(H,30,34)(H,31,36)(H,28,32,35).
What are the key properties of tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 538.67 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[[pentyl(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 145488700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).