tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

C20H27N3O5S2 — CID 147558749

IUPACtert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)CCCCCC(=O)CO)cs2)cs1
InChIInChI=1S/C20H27N3O5S2/c1-20(2,3)28-19(27)21-9-17-22-15(12-29-17)18-23-14(11-30-18)16(26)8-6-4-5-7-13(25)10-24/h11-12,24H,4-10H2,1-3H3,(H,21,27)
InChIKeyFSFDAPKZIYBYPC-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.99
Rot. Bonds11

About tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 147558749) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID147558749
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Nametert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)CCCCCC(=O)CO)cs2)cs1
InChIInChI=1S/C20H27N3O5S2/c1-20(2,3)28-19(27)21-9-17-22-15(12-29-17)18-23-14(11-30-18)16(26)8-6-4-5-7-13(25)10-24/h11-12,24H,4-10H2,1-3H3,(H,21,27)
InChIKeyFSFDAPKZIYBYPC-UHFFFAOYSA-N
XLogP3.99
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[4-(10-hydroxy-9-oxodecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 148060605
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159195964
tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538294
tert-butyl N-[[4-[4-(7-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538295
tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538296
4-[2-[4-(4-Hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
CID 167531735
tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
CID 167591933
6-Oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid
CID 167702268
tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
CID 167710262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 147558749) is tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)CCCCCC(=O)CO)cs2)cs1.
What is the InChIKey of tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is FSFDAPKZIYBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-20(2,3)28-19(27)21-9-17-22-15(12-29-17)18-23-14(11-30-18)16(26)8-6-4-5-7-13(25)10-24/h11-12,24H,4-10H2,1-3H3,(H,21,27).
What are the key properties of tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 453.59 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 147558749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).