tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate

C18H26N4O3S2 — CID 58112146

IUPACtert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate
SMILESCc1nc(CCc2ccc(CCNC(=O)NNC(=O)OC(C)(C)C)s2)cs1
InChIInChI=1S/C18H26N4O3S2/c1-12-20-13(11-26-12)5-6-14-7-8-15(27-14)9-10-19-16(23)21-22-17(24)25-18(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,24)(H2,19,21,23)
InChIKeyXJGCLUYCFXSLHG-UHFFFAOYSA-N
MW410.57 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate

tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate (PubChem CID 58112146) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate
PubChem CID58112146
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC Nametert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate
SMILESCc1nc(CCc2ccc(CCNC(=O)NNC(=O)OC(C)(C)C)s2)cs1
InChIInChI=1S/C18H26N4O3S2/c1-12-20-13(11-26-12)5-6-14-7-8-15(27-14)9-10-19-16(23)21-22-17(24)25-18(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,24)(H2,19,21,23)
InChIKeyXJGCLUYCFXSLHG-UHFFFAOYSA-N
XLogP3.58
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58112072
tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883812
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151
2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106035468
tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111886654
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 103994731
1-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 96518481
5-[2-(methanesulfonamido)ethyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxamide
CID 30600984
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate (CID 58112146) is tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate is Cc1nc(CCc2ccc(CCNC(=O)NNC(=O)OC(C)(C)C)s2)cs1.
What is the InChIKey of tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate?
The InChIKey is XJGCLUYCFXSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-12-20-13(11-26-12)5-6-14-7-8-15(27-14)9-10-19-16(23)21-22-17(24)25-18(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,24)(H2,19,21,23).
What are the key properties of tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate?
tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate has a molecular weight of 410.57 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethylcarbamoylamino]carbamate is sourced from PubChem (CID 58112146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).