2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide

C23H23BrN4O2S2 — CID 67285661

IUPAC2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2csc(Br)n2)c1
InChIInChI=1S/C23H23BrN4O2S2/c1-12-4-3-5-15(8-12)20-19(26-13(2)32-20)22(30)28-16-7-6-14(9-16)18(28)10-25-21(29)17-11-31-23(24)27-17/h3-5,8,11,14,16,18H,6-7,9-10H2,1-2H3,(H,25,29)/t14-,16+,18+/m0/s1
InChIKeyBVASCAXADFMQMZ-YXJHDRRASA-N
MW531.50 g/mol
LogP5.07
Rot. Bonds5

About 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide

2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 67285661) has the molecular formula C23H23BrN4O2S2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID67285661
Molecular FormulaC23H23BrN4O2S2
Molecular Weight531.50 g/mol
Exact Mass530.04
IUPAC Name2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2csc(Br)n2)c1
InChIInChI=1S/C23H23BrN4O2S2/c1-12-4-3-5-15(8-12)20-19(26-13(2)32-20)22(30)28-16-7-6-14(9-16)18(28)10-25-21(29)17-11-31-23(24)27-17/h3-5,8,11,14,16,18H,6-7,9-10H2,1-2H3,(H,25,29)/t14-,16+,18+/m0/s1
InChIKeyBVASCAXADFMQMZ-YXJHDRRASA-N
XLogP5.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide (CID 67285661) is 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2csc(Br)n2)c1.
What is the InChIKey of 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BVASCAXADFMQMZ-YXJHDRRASA-N. The full InChI is InChI=1S/C23H23BrN4O2S2/c1-12-4-3-5-15(8-12)20-19(26-13(2)32-20)22(30)28-16-7-6-14(9-16)18(28)10-25-21(29)17-11-31-23(24)27-17/h3-5,8,11,14,16,18H,6-7,9-10H2,1-2H3,(H,25,29)/t14-,16+,18+/m0/s1.
What are the key properties of 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide?
2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67285661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).