tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate

C23H31N5O4S2 — CID 167252028

IUPACtert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C23H31N5O4S2/c1-5-6-9-18(29)24-13-10-19-27-17(15-33-19)21-28-16(14-34-21)20(30)25-11-7-8-12-26-22(31)32-23(2,3)4/h1,14-15H,6-13H2,2-4H3,(H,24,29)(H,25,30)(H,26,31)
InChIKeyCKEZAUIFYAMEFT-UHFFFAOYSA-N
MW505.67 g/mol
LogP3.37
Rot. Bonds12

About tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate (PubChem CID 167252028) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate
PubChem CID167252028
Molecular FormulaC23H31N5O4S2
Molecular Weight505.67 g/mol
Exact Mass505.18
IUPAC Nametert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C23H31N5O4S2/c1-5-6-9-18(29)24-13-10-19-27-17(15-33-19)21-28-16(14-34-21)20(30)25-11-7-8-12-26-22(31)32-23(2,3)4/h1,14-15H,6-13H2,2-4H3,(H,24,29)(H,25,30)(H,26,31)
InChIKeyCKEZAUIFYAMEFT-UHFFFAOYSA-N
XLogP3.37
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 53.37
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate (CID 167252028) is tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=O)OC(C)(C)C)cs2)cs1.
What is the InChIKey of tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate?
The InChIKey is CKEZAUIFYAMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-5-6-9-18(29)24-13-10-19-27-17(15-33-19)21-28-16(14-34-21)20(30)25-11-7-8-12-26-22(31)32-23(2,3)4/h1,14-15H,6-13H2,2-4H3,(H,24,29)(H,25,30)(H,26,31).
What are the key properties of tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate has a molecular weight of 505.67 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate is sourced from PubChem (CID 167252028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).