tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate

C16H22N2O3S — CID 101496437

IUPACtert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCC#Cc1ccsc1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)18-10-9-17-14(19)7-5-4-6-13-8-11-22-12-13/h8,11-12H,5,7,9-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKRZMQZNXYFHBAM-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate

tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate (PubChem CID 101496437) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate
PubChem CID101496437
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nametert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCC#Cc1ccsc1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)18-10-9-17-14(19)7-5-4-6-13-8-11-22-12-13/h8,11-12H,5,7,9-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKRZMQZNXYFHBAM-UHFFFAOYSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[(2S)-4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
CID 97576352
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
CID 139239138
tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butyl]carbamate
CID 60445239
tert-butyl N-[1-(thiophen-3-ylmethylcarbamoyl)cyclopropyl]carbamate
CID 71851415
tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
CID 71995173
tert-butyl N-[(2R)-4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
CID 97576353
tert-butyl N-[2-(5-thiophen-2-ylpent-4-ynoylamino)ethyl]carbamate
CID 101496435
tert-butyl N-[2-(thiophen-3-ylmethylamino)propyl]carbamate
CID 103389908
tert-butyl N-propyl-N-[2-(thiophen-3-ylmethylamino)ethyl]carbamate
CID 103846744
tert-butyl N-[1-(thiophen-3-ylmethylamino)propan-2-yl]carbamate
CID 107247630
tert-butyl N-[1-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
CID 107250351
tert-butyl N-[2-(thiophen-3-ylmethylamino)butyl]carbamate
CID 107251007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate (CID 101496437) is tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CCC#Cc1ccsc1.
What is the InChIKey of tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate?
The InChIKey is KRZMQZNXYFHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)18-10-9-17-14(19)7-5-4-6-13-8-11-22-12-13/h8,11-12H,5,7,9-10H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate?
tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate has a molecular weight of 322.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate is sourced from PubChem (CID 101496437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).