tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

C32H35N3O5S2 — CID 59160878

IUPACtert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4NC(=O)OC(C)(C)C)cc3)CCOCC2)n1
InChIInChI=1S/C32H35N3O5S2/c1-5-39-27-20-42-29(35-27)32(14-16-38-17-15-32)23-11-8-21(9-12-23)28(36)33-25-19-22(26-7-6-18-41-26)10-13-24(25)34-30(37)40-31(2,3)4/h6-13,18-20H,5,14-17H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyCXVXINNJTWKEAR-UHFFFAOYSA-N
MW605.78 g/mol
LogP7.97
Rot. Bonds8

About tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 59160878) has the molecular formula C32H35N3O5S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID59160878
Molecular FormulaC32H35N3O5S2
Molecular Weight605.78 g/mol
Exact Mass605.20
IUPAC Nametert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4NC(=O)OC(C)(C)C)cc3)CCOCC2)n1
InChIInChI=1S/C32H35N3O5S2/c1-5-39-27-20-42-29(35-27)32(14-16-38-17-15-32)23-11-8-21(9-12-23)28(36)33-25-19-22(26-7-6-18-41-26)10-13-24(25)34-30(37)40-31(2,3)4/h6-13,18-20H,5,14-17H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyCXVXINNJTWKEAR-UHFFFAOYSA-N
XLogP7.97
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 59160878) is tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is CCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4NC(=O)OC(C)(C)C)cc3)CCOCC2)n1.
What is the InChIKey of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is CXVXINNJTWKEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S2/c1-5-39-27-20-42-29(35-27)32(14-16-38-17-15-32)23-11-8-21(9-12-23)28(36)33-25-19-22(26-7-6-18-41-26)10-13-24(25)34-30(37)40-31(2,3)4/h6-13,18-20H,5,14-17H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 605.78 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 59160878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).