N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide

C20H22BrN3O3S2 — CID 126715608

IUPACN-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@@]1(c2nc(Br)cs2)COC2(CCC2)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C20H22BrN3O3S2/c21-15-11-29-17(22-15)20(12-27-19(7-4-8-19)9-14(20)10-25)24-18(28)23-16(26)13-5-2-1-3-6-13/h1-3,5-6,11,14,25H,4,7-10,12H2,(H2,23,24,26,28)/t14-,20-/m0/s1
InChIKeyGYGIKZLHAYJNPG-XOBRGWDASA-N
MW496.45 g/mol
LogP3.36
Rot. Bonds4

About N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide

N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide (PubChem CID 126715608) has the molecular formula C20H22BrN3O3S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide
PubChem CID126715608
Molecular FormulaC20H22BrN3O3S2
Molecular Weight496.45 g/mol
Exact Mass495.03
IUPAC NameN-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@@]1(c2nc(Br)cs2)COC2(CCC2)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C20H22BrN3O3S2/c21-15-11-29-17(22-15)20(12-27-19(7-4-8-19)9-14(20)10-25)24-18(28)23-16(26)13-5-2-1-3-6-13/h1-3,5-6,11,14,25H,4,7-10,12H2,(H2,23,24,26,28)/t14-,20-/m0/s1
InChIKeyGYGIKZLHAYJNPG-XOBRGWDASA-N
XLogP3.36
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603
[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid
CID 126720458
[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone
CID 126726864
N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 126715754
N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
CID 123345809
N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
CID 123518979
[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone
CID 126726862
N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
2-(5-oxaspiro[3.5]nonan-8-yl)-1-phenylethanone
CID 79894255
benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate
CID 126737552
2-(6-oxaspiro[4.5]decan-9-yl)-1-phenylethanone
CID 79894178

Frequently Asked Questions

What is the IUPAC name of N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide (CID 126715608) is N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide is O=C(NC(=S)N[C@@]1(c2nc(Br)cs2)COC2(CCC2)C[C@H]1CO)c1ccccc1.
What is the InChIKey of N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide?
The InChIKey is GYGIKZLHAYJNPG-XOBRGWDASA-N. The full InChI is InChI=1S/C20H22BrN3O3S2/c21-15-11-29-17(22-15)20(12-27-19(7-4-8-19)9-14(20)10-25)24-18(28)23-16(26)13-5-2-1-3-6-13/h1-3,5-6,11,14,25H,4,7-10,12H2,(H2,23,24,26,28)/t14-,20-/m0/s1.
What are the key properties of N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide?
N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide has a molecular weight of 496.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide is sourced from PubChem (CID 126715608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).