tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate

C26H31BrN4O3S — CID 66689574

IUPACtert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate
SMILESCC1(C)Cc2ccc(NC(=O)c3ccc(Br)cn3)cc2C2(CCSC(NC(=O)OC(C)(C)C)=N2)C1
InChIInChI=1S/C26H31BrN4O3S/c1-24(2,3)34-23(33)30-22-31-26(10-11-35-22)15-25(4,5)13-16-6-8-18(12-19(16)26)29-21(32)20-9-7-17(27)14-28-20/h6-9,12,14H,10-11,13,15H2,1-5H3,(H,29,32)(H,30,31,33)
InChIKeyVJYDCECQAYVBIT-UHFFFAOYSA-N
MW559.53 g/mol
LogP6.28
Rot. Bonds2

About tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate

tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate (PubChem CID 66689574) has the molecular formula C26H31BrN4O3S and a molecular weight of 559.53 g/mol. Its IUPAC name is tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate
PubChem CID66689574
Molecular FormulaC26H31BrN4O3S
Molecular Weight559.53 g/mol
Exact Mass558.13
IUPAC Nametert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate
SMILESCC1(C)Cc2ccc(NC(=O)c3ccc(Br)cn3)cc2C2(CCSC(NC(=O)OC(C)(C)C)=N2)C1
InChIInChI=1S/C26H31BrN4O3S/c1-24(2,3)34-23(33)30-22-31-26(10-11-35-22)15-25(4,5)13-16-6-8-18(12-19(16)26)29-21(32)20-9-7-17(27)14-28-20/h6-9,12,14H,10-11,13,15H2,1-5H3,(H,29,32)(H,30,31,33)
InChIKeyVJYDCECQAYVBIT-UHFFFAOYSA-N
XLogP6.28
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2,2-dimethyl-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]spiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate
CID 66688377
tert-butyl N-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834714
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
CID 86658495
tert-butyl N-[(4S)-4-(5-amino-3-pyridinyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250605
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
5-bromo-N-(3-bromo-4-methoxyphenyl)pyridine-2-carboxamide
CID 63999815
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
tert-butyl N-[(6R)-2,3-dichloro-6-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamate
CID 86699184
tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 142391370
tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 118305831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate (CID 66689574) is tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate is CC1(C)Cc2ccc(NC(=O)c3ccc(Br)cn3)cc2C2(CCSC(NC(=O)OC(C)(C)C)=N2)C1.
What is the InChIKey of tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate?
The InChIKey is VJYDCECQAYVBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3S/c1-24(2,3)34-23(33)30-22-31-26(10-11-35-22)15-25(4,5)13-16-6-8-18(12-19(16)26)29-21(32)20-9-7-17(27)14-28-20/h6-9,12,14H,10-11,13,15H2,1-5H3,(H,29,32)(H,30,31,33).
What are the key properties of tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate?
tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate has a molecular weight of 559.53 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-yl]carbamate is sourced from PubChem (CID 66689574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).