(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

C20H24BrF2N3O5S — CID 68751884

IUPAC(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCOC(F)(F)c1ccc(C[C@H](CN(C(=O)O)c2ncc(Br)s2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H24BrF2N3O5S/c1-19(2,3)31-17(27)25-14(11-26(18(28)29)16-24-10-15(21)32-16)9-12-5-7-13(8-6-12)20(22,23)30-4/h5-8,10,14H,9,11H2,1-4H3,(H,25,27)(H,28,29)/t14-/m1/s1
InChIKeyHKARMRSNIPBTCJ-CQSZACIVSA-N
MW536.40 g/mol
LogP5.22
Rot. Bonds8

About (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (PubChem CID 68751884) has the molecular formula C20H24BrF2N3O5S and a molecular weight of 536.40 g/mol. Its IUPAC name is (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.

Molecular Properties

Compound Name(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
PubChem CID68751884
Molecular FormulaC20H24BrF2N3O5S
Molecular Weight536.40 g/mol
Exact Mass535.06
IUPAC Name(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCOC(F)(F)c1ccc(C[C@H](CN(C(=O)O)c2ncc(Br)s2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H24BrF2N3O5S/c1-19(2,3)31-17(27)25-14(11-26(18(28)29)16-24-10-15(21)32-16)9-12-5-7-13(8-6-12)20(22,23)30-4/h5-8,10,14H,9,11H2,1-4H3,(H,25,27)(H,28,29)/t14-/m1/s1
InChIKeyHKARMRSNIPBTCJ-CQSZACIVSA-N
XLogP5.22
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.40
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 67145386
(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67447752
(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
[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
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 69261763
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
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
CID 155765886
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The IUPAC name of (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) is (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.
What is the SMILES notation for (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The canonical SMILES for (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is COC(F)(F)c1ccc(C[C@H](CN(C(=O)O)c2ncc(Br)s2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The InChIKey is HKARMRSNIPBTCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24BrF2N3O5S/c1-19(2,3)31-17(27)25-14(11-26(18(28)29)16-24-10-15(21)32-16)9-12-5-7-13(8-6-12)20(22,23)30-4/h5-8,10,14H,9,11H2,1-4H3,(H,25,27)(H,28,29)/t14-/m1/s1.
What are the key properties of (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
(5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid has a molecular weight of 536.40 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-thiazol-2-yl)-[(2R)-3-[4-[difluoro(methoxy)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is sourced from PubChem (CID 68751884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).