[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

C18H26BrN3O4S — CID 90388591

IUPAC[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)O)[C@@H]2C[C@H]2c2cnc(Br)s2)CC1
InChIInChI=1S/C18H26BrN3O4S/c1-18(2,3)26-16(23)21-10-4-6-11(7-5-10)22(17(24)25)13-8-12(13)14-9-20-15(19)27-14/h9-13H,4-8H2,1-3H3,(H,21,23)(H,24,25)/t10?,11?,12-,13-/m1/s1
InChIKeyKSYOVXDISFVUBY-FIYWTHMPSA-N
MW460.39 g/mol
LogP4.58
Rot. Bonds4

About [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 90388591) has the molecular formula C18H26BrN3O4S and a molecular weight of 460.39 g/mol. Its IUPAC name is [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
PubChem CID90388591
Molecular FormulaC18H26BrN3O4S
Molecular Weight460.39 g/mol
Exact Mass459.08
IUPAC Name[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)O)[C@@H]2C[C@H]2c2cnc(Br)s2)CC1
InChIInChI=1S/C18H26BrN3O4S/c1-18(2,3)26-16(23)21-10-4-6-11(7-5-10)22(17(24)25)13-8-12(13)14-9-20-15(19)27-14/h9-13H,4-8H2,1-3H3,(H,21,23)(H,24,25)/t10?,11?,12-,13-/m1/s1
InChIKeyKSYOVXDISFVUBY-FIYWTHMPSA-N
XLogP4.58
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 131741107
tert-butyl N-[(1S,3R)-3-[(6-cyclopropylthieno[2,3-d]pyrimidin-4-yl)-methylamino]cyclopentyl]carbamate
CID 151169914
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136
tert-butyl N-[4-[[(1R)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]amino]cyclohexyl]carbamate
CID 97103222
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[4-[(3-methylimidazo[4,5-b]pyridine-6-carbonyl)amino]cyclohexyl]carbamate
CID 75451047
tert-butyl N-[4-(thiadiazol-4-ylmethylamino)cyclohexyl]carbamate
CID 103923191
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (CID 90388591) is [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is CC(C)(C)OC(=O)NC1CCC(N(C(=O)O)[C@@H]2C[C@H]2c2cnc(Br)s2)CC1.
What is the InChIKey of [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The InChIKey is KSYOVXDISFVUBY-FIYWTHMPSA-N. The full InChI is InChI=1S/C18H26BrN3O4S/c1-18(2,3)26-16(23)21-10-4-6-11(7-5-10)22(17(24)25)13-8-12(13)14-9-20-15(19)27-14/h9-13H,4-8H2,1-3H3,(H,21,23)(H,24,25)/t10?,11?,12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 460.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90388591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).