tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C25H23BrF3N5O3S2 — CID 140517593

IUPACtert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(C=O)c1nc(Br)c(-c2nc3ccncc3s2)s1
InChIInChI=1S/C25H23BrF3N5O3S2/c1-24(2,3)37-23(36)31-16(10-14-4-6-15(7-5-14)25(27,28)29)12-34(13-35)22-33-20(26)19(39-22)21-32-17-8-9-30-11-18(17)38-21/h4-9,11,13,16H,10,12H2,1-3H3,(H,31,36)/t16-/m0/s1
InChIKeyBMXFWQJOWXXZFD-INIZCTEOSA-N
MW642.52 g/mol
LogP6.69
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 140517593) has the molecular formula C25H23BrF3N5O3S2 and a molecular weight of 642.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID140517593
Molecular FormulaC25H23BrF3N5O3S2
Molecular Weight642.52 g/mol
Exact Mass641.04
IUPAC Nametert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(C=O)c1nc(Br)c(-c2nc3ccncc3s2)s1
InChIInChI=1S/C25H23BrF3N5O3S2/c1-24(2,3)37-23(36)31-16(10-14-4-6-15(7-5-14)25(27,28)29)12-34(13-35)22-33-20(26)19(39-22)21-32-17-8-9-30-11-18(17)38-21/h4-9,11,13,16H,10,12H2,1-3H3,(H,31,36)/t16-/m0/s1
InChIKeyBMXFWQJOWXXZFD-INIZCTEOSA-N
XLogP6.69
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate with MolForge

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Related Compounds

(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 68751884
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 67449061
(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67447752
N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-N-[2-(2-morpholin-4-ylethylamino)-3-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 68995407
[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 68992270
(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67448498
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 68992686
methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
CID 155765886
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 140517593) is tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(C=O)c1nc(Br)c(-c2nc3ccncc3s2)s1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is BMXFWQJOWXXZFD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23BrF3N5O3S2/c1-24(2,3)37-23(36)31-16(10-14-4-6-15(7-5-14)25(27,28)29)12-34(13-35)22-33-20(26)19(39-22)21-32-17-8-9-30-11-18(17)38-21/h4-9,11,13,16H,10,12H2,1-3H3,(H,31,36)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 642.52 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 140517593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).