benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane

C23H28BrN5O3S — CID 91388143

IUPACbenzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane
SMILESCBr.CC(NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1
InChIInChI=1S/C22H25N5O3S.CH3Br/c1-14(26-21(29)30-12-15-8-6-5-7-9-15)20-23-11-16(31-20)19(28)27-18-10-17(22(2,3)4)24-13-25-18;1-2/h5-11,13-14H,12H2,1-4H3,(H,26,29)(H,24,25,27,28);1H3
InChIKeyCMKSOXFELHIDFF-UHFFFAOYSA-N
MW534.48 g/mol
LogP5.48
Rot. Bonds6

About benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane

benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane (PubChem CID 91388143) has the molecular formula C23H28BrN5O3S and a molecular weight of 534.48 g/mol. Its IUPAC name is benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane.

Molecular Properties

Compound Namebenzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane
PubChem CID91388143
Molecular FormulaC23H28BrN5O3S
Molecular Weight534.48 g/mol
Exact Mass533.11
IUPAC Namebenzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane
SMILESCBr.CC(NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1
InChIInChI=1S/C22H25N5O3S.CH3Br/c1-14(26-21(29)30-12-15-8-6-5-7-9-15)20-23-11-16(31-20)19(28)27-18-10-17(22(2,3)4)24-13-25-18;1-2/h5-11,13-14H,12H2,1-4H3,(H,26,29)(H,24,25,27,28);1H3
InChIKeyCMKSOXFELHIDFF-UHFFFAOYSA-N
XLogP5.48
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
2-[(1R)-1-(1-benzothiophene-2-carbonylamino)ethyl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 58418239
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 118184175
benzyl N-[(1R)-1-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]carbamate
CID 163278804
benzyl N-(2-tert-butyl-5-methoxy-4-pyridinyl)carbamate
CID 91489110
benzyl N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]carbamate
CID 12968116
benzyl N-[(1S)-1-quinoxalin-2-ylethyl]carbamate
CID 10804659
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane?
The IUPAC name of benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane (CID 91388143) is benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane.
What is the SMILES notation for benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane?
The canonical SMILES for benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane is CBr.CC(NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.
What is the InChIKey of benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane?
The InChIKey is CMKSOXFELHIDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.CH3Br/c1-14(26-21(29)30-12-15-8-6-5-7-9-15)20-23-11-16(31-20)19(28)27-18-10-17(22(2,3)4)24-13-25-18;1-2/h5-11,13-14H,12H2,1-4H3,(H,26,29)(H,24,25,27,28);1H3.
What are the key properties of benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane?
benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane has a molecular weight of 534.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane is sourced from PubChem (CID 91388143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).