tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate

C24H36N4O3S — CID 176835947

IUPACtert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate
SMILESCc1nc(NC(=O)c2ccccc2NCCCCCCCNC(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C24H36N4O3S/c1-17-18(2)32-22(27-17)28-21(29)19-13-9-10-14-20(19)25-15-11-7-6-8-12-16-26-23(30)31-24(3,4)5/h9-10,13-14,25H,6-8,11-12,15-16H2,1-5H3,(H,26,30)(H,27,28,29)
InChIKeyZUXIHLCGPSUEDB-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.90
Rot. Bonds11

About tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate

tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate (PubChem CID 176835947) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate
PubChem CID176835947
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Nametert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate
SMILESCc1nc(NC(=O)c2ccccc2NCCCCCCCNC(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C24H36N4O3S/c1-17-18(2)32-22(27-17)28-21(29)19-13-9-10-14-20(19)25-15-11-7-6-8-12-16-26-23(30)31-24(3,4)5/h9-10,13-14,25H,6-8,11-12,15-16H2,1-5H3,(H,26,30)(H,27,28,29)
InChIKeyZUXIHLCGPSUEDB-UHFFFAOYSA-N
XLogP5.90
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate (CID 176835947) is tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate is Cc1nc(NC(=O)c2ccccc2NCCCCCCCNC(=O)OC(C)(C)C)sc1C.
What is the InChIKey of tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate?
The InChIKey is ZUXIHLCGPSUEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-17-18(2)32-22(27-17)28-21(29)19-13-9-10-14-20(19)25-15-11-7-6-8-12-16-26-23(30)31-24(3,4)5/h9-10,13-14,25H,6-8,11-12,15-16H2,1-5H3,(H,26,30)(H,27,28,29).
What are the key properties of tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate?
tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate has a molecular weight of 460.64 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate is sourced from PubChem (CID 176835947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).