N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate

C17H26N4O5S-2 — CID 71431377

IUPACN-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate
SMILESCC(C)(C)N(CC(CN(C(=O)[O-])C(C)(C)C)c1nc(C(N)=O)cs1)C(=O)[O-]
InChIInChI=1S/C17H28N4O5S/c1-16(2,3)20(14(23)24)7-10(8-21(15(25)26)17(4,5)6)13-19-11(9-27-13)12(18)22/h9-10H,7-8H2,1-6H3,(H2,18,22)(H,23,24)(H,25,26)/p-2
InChIKeyBCWXDAVKPVPAKQ-UHFFFAOYSA-L
MW398.49 g/mol
LogP0.21
Rot. Bonds6

About N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate

N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate (PubChem CID 71431377) has the molecular formula C17H26N4O5S-2 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate
PubChem CID71431377
Molecular FormulaC17H26N4O5S-2
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate
SMILESCC(C)(C)N(CC(CN(C(=O)[O-])C(C)(C)C)c1nc(C(N)=O)cs1)C(=O)[O-]
InChIInChI=1S/C17H28N4O5S/c1-16(2,3)20(14(23)24)7-10(8-21(15(25)26)17(4,5)6)13-19-11(9-27-13)12(18)22/h9-10H,7-8H2,1-6H3,(H2,18,22)(H,23,24)(H,25,26)/p-2
InChIKeyBCWXDAVKPVPAKQ-UHFFFAOYSA-L
XLogP0.21
TPSA142.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate?
The IUPAC name of N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate (CID 71431377) is N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate is CC(C)(C)N(CC(CN(C(=O)[O-])C(C)(C)C)c1nc(C(N)=O)cs1)C(=O)[O-].
What is the InChIKey of N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate?
The InChIKey is BCWXDAVKPVPAKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H28N4O5S/c1-16(2,3)20(14(23)24)7-10(8-21(15(25)26)17(4,5)6)13-19-11(9-27-13)12(18)22/h9-10H,7-8H2,1-6H3,(H2,18,22)(H,23,24)(H,25,26)/p-2.
What are the key properties of N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate?
N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate has a molecular weight of 398.49 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-[tert-butyl(carboxylato)amino]-2-(4-carbamoyl-1,3-thiazol-2-yl)propyl]carbamate is sourced from PubChem (CID 71431377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).