tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

C20H35N3O3S — CID 11372901

IUPACtert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C20H35N3O3S/c1-13(2)9-11-23(12-10-14(3)4)17(24)16-15(5)21-18(27-16)22-19(25)26-20(6,7)8/h13-14H,9-12H2,1-8H3,(H,21,22,25)
InChIKeyVDGRUWFQRQJXOR-UHFFFAOYSA-N
MW397.59 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 11372901) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID11372901
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Nametert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C20H35N3O3S/c1-13(2)9-11-23(12-10-14(3)4)17(24)16-15(5)21-18(27-16)22-19(25)26-20(6,7)8/h13-14H,9-12H2,1-8H3,(H,21,22,25)
InChIKeyVDGRUWFQRQJXOR-UHFFFAOYSA-N
XLogP5.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (CID 11372901) is tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N(CCC(C)C)CCC(C)C.
What is the InChIKey of tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is VDGRUWFQRQJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-13(2)9-11-23(12-10-14(3)4)17(24)16-15(5)21-18(27-16)22-19(25)26-20(6,7)8/h13-14H,9-12H2,1-8H3,(H,21,22,25).
What are the key properties of tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 397.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[bis(3-methylbutyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 11372901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).