tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate

C30H31F3N4O3S2 — CID 67235967

IUPACtert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cccs1)C(=O)N1CCN(c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)CC1
InChIInChI=1S/C30H31F3N4O3S2/c1-29(2,3)40-28(39)35-24(18-22-5-4-16-41-22)26(38)36-12-14-37(15-13-36)27-34-23-11-8-20(17-25(23)42-27)19-6-9-21(10-7-19)30(31,32)33/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,35,39)
InChIKeyPPKLZGCQQYWRLX-UHFFFAOYSA-N
MW616.73 g/mol
LogP6.83
Rot. Bonds6

About tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 67235967) has the molecular formula C30H31F3N4O3S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate
PubChem CID67235967
Molecular FormulaC30H31F3N4O3S2
Molecular Weight616.73 g/mol
Exact Mass616.18
IUPAC Nametert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cccs1)C(=O)N1CCN(c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)CC1
InChIInChI=1S/C30H31F3N4O3S2/c1-29(2,3)40-28(39)35-24(18-22-5-4-16-41-22)26(38)36-12-14-37(15-13-36)27-34-23-11-8-20(17-25(23)42-27)19-6-9-21(10-7-19)30(31,32)33/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,35,39)
InChIKeyPPKLZGCQQYWRLX-UHFFFAOYSA-N
XLogP6.83
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate (CID 67235967) is tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cccs1)C(=O)N1CCN(c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)CC1.
What is the InChIKey of tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate?
The InChIKey is PPKLZGCQQYWRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3S2/c1-29(2,3)40-28(39)35-24(18-22-5-4-16-41-22)26(38)36-12-14-37(15-13-36)27-34-23-11-8-20(17-25(23)42-27)19-6-9-21(10-7-19)30(31,32)33/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 616.73 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-3-thiophen-2-yl-1-[4-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 67235967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).