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

C24H32N4O4S2 — CID 167710262

IUPACtert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCNC(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C24H32N4O4S2/c1-5-6-11-20(30)25-14-12-21-27-18(16-33-21)22-28-17(15-34-22)19(29)10-8-7-9-13-26-23(31)32-24(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,25,30)(H,26,31)
InChIKeyVTOHBTPVUZAPLT-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.61
Rot. Bonds13

About 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

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 (PubChem CID 167710262) has the molecular formula C24H32N4O4S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
PubChem CID167710262
Molecular FormulaC24H32N4O4S2
Molecular Weight504.68 g/mol
Exact Mass504.19
IUPAC Nametert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCNC(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C24H32N4O4S2/c1-5-6-11-20(30)25-14-12-21-27-18(16-33-21)22-28-17(15-34-22)19(29)10-8-7-9-13-26-23(31)32-24(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,25,30)(H,26,31)
InChIKeyVTOHBTPVUZAPLT-UHFFFAOYSA-N
XLogP4.61
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US9216962, Cfh470
CID 71468930
US9216962, Cfh484
CID 71469043
N-[3-(4-aminobutylamino)propyl]-2-[2-[2-(hept-6-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
CID 172444536
tert-butyl N-[3-(tert-butoxycarbonylamino)-2-[4-[4-(3-methylsulfanylpropylcarbamoyl)thiazol-2-yl]thiazol-2-yl]propyl]carbamate
CID 390569
tert-butyl N-[2-[[2-[2-[4-[4-(3-methylsulfanylpropylcarbamoyl)thiazol-2-yl]-3H-thiazol-1-ium-2-yl]ethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
CID 495469
tert-butyl N-[2-[2-[4-[4-(3-methylsulfanylpropylcarbamoyl)thiazol-2-yl]-3H-thiazol-1-ium-2-yl]ethylamino]-2-oxo-ethyl]carbamate
CID 495471
tert-butyl N-[2-[[2-[[2-[2-[4-[4-(3-methylsulfanylpropylcarbamoyl)thiazol-2-yl]-3H-thiazol-1-ium-2-yl]ethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
CID 495473
tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 162413464
tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 147558749
tert-butyl N-[[4-[4-(10-hydroxy-9-oxodecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 148060605
4-[(2-Methylpropan-2-yl)oxycarbonylamino]butyl-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamic acid
CID 156211240
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate
CID 156211243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCNC(=O)OC(C)(C)C)cs2)cs1.
What is the InChIKey of 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?
The InChIKey is VTOHBTPVUZAPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S2/c1-5-6-11-20(30)25-14-12-21-27-18(16-33-21)22-28-17(15-34-22)19(29)10-8-7-9-13-26-23(31)32-24(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,25,30)(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 504.68 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167710262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).