tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate

C24H36BrFN6O6S — CID 144595140

IUPACtert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCCOCC1F.Cn1cc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H16BrN5O3S.C11H20FNO3/c1-13(2,3)22-12(21)18-10-8(17-11(14)23-10)9(20)16-7-5-15-19(4)6-7;1-11(2,3)16-10(14)13-9-5-4-6-15-7-8(9)12/h5-6H,1-4H3,(H,16,20)(H,18,21);8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeySWECFNDPNVGDPN-UHFFFAOYSA-N
MW635.56 g/mol
LogP5.27
Rot. Bonds4

About tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate

tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate (PubChem CID 144595140) has the molecular formula C24H36BrFN6O6S and a molecular weight of 635.56 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate
PubChem CID144595140
Molecular FormulaC24H36BrFN6O6S
Molecular Weight635.56 g/mol
Exact Mass634.16
IUPAC Nametert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCCOCC1F.Cn1cc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H16BrN5O3S.C11H20FNO3/c1-13(2,3)22-12(21)18-10-8(17-11(14)23-10)9(20)16-7-5-15-19(4)6-7;1-11(2,3)16-10(14)13-9-5-4-6-15-7-8(9)12/h5-6H,1-4H3,(H,16,20)(H,18,21);8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeySWECFNDPNVGDPN-UHFFFAOYSA-N
XLogP5.27
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.56
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
CID 104844685
2-(3,5-difluoro-4-pyridinyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595179
2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595089
tert-butyl 2-[(1-methylpyrazol-4-yl)carbamoylamino]cyclopentane-1-carboxylate
CID 138014313
tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate
CID 90085177
tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 129411114
2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595084
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
tert-butyl N-[2-(2-fluorophenyl)-4-[[1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxabicyclo[3.2.1]octan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86713802
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate (CID 144595140) is tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCCOCC1F.Cn1cc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate?
The InChIKey is SWECFNDPNVGDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3S.C11H20FNO3/c1-13(2,3)22-12(21)18-10-8(17-11(14)23-10)9(20)16-7-5-15-19(4)6-7;1-11(2,3)16-10(14)13-9-5-4-6-15-7-8(9)12/h5-6H,1-4H3,(H,16,20)(H,18,21);8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate?
tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate has a molecular weight of 635.56 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate is sourced from PubChem (CID 144595140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).