1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate

C27H26FN5O3S2 — CID 67286210

IUPAC1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
SMILESCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)Oc2cccc3ncsc23)c(-c2ccccc2F)s1
InChIInChI=1S/C27H26FN5O3S2/c1-32(2)26-31-22(23(38-26)17-6-3-4-7-18(17)28)25(34)33-16-11-10-15(12-16)20(33)13-29-27(35)36-21-9-5-8-19-24(21)37-14-30-19/h3-9,14-16,20H,10-13H2,1-2H3,(H,29,35)/t15-,16+,20+/m0/s1
InChIKeyKVYJMSUBIUIOCE-RZQQEMMASA-N
MW551.67 g/mol
LogP5.41
Rot. Bonds6

About 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate

1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate (PubChem CID 67286210) has the molecular formula C27H26FN5O3S2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate.

Molecular Properties

Compound Name1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
PubChem CID67286210
Molecular FormulaC27H26FN5O3S2
Molecular Weight551.67 g/mol
Exact Mass551.15
IUPAC Name1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
SMILESCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)Oc2cccc3ncsc23)c(-c2ccccc2F)s1
InChIInChI=1S/C27H26FN5O3S2/c1-32(2)26-31-22(23(38-26)17-6-3-4-7-18(17)28)25(34)33-16-11-10-15(12-16)20(33)13-29-27(35)36-21-9-5-8-19-24(21)37-14-30-19/h3-9,14-16,20H,10-13H2,1-2H3,(H,29,35)/t15-,16+,20+/m0/s1
InChIKeyKVYJMSUBIUIOCE-RZQQEMMASA-N
XLogP5.41
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
The IUPAC name of 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate (CID 67286210) is 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate.
What is the SMILES notation for 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
The canonical SMILES for 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate is CN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)Oc2cccc3ncsc23)c(-c2ccccc2F)s1.
What is the InChIKey of 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
The InChIKey is KVYJMSUBIUIOCE-RZQQEMMASA-N. The full InChI is InChI=1S/C27H26FN5O3S2/c1-32(2)26-31-22(23(38-26)17-6-3-4-7-18(17)28)25(34)33-16-11-10-15(12-16)20(33)13-29-27(35)36-21-9-5-8-19-24(21)37-14-30-19/h3-9,14-16,20H,10-13H2,1-2H3,(H,29,35)/t15-,16+,20+/m0/s1.
What are the key properties of 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?
1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate has a molecular weight of 551.67 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate is sourced from PubChem (CID 67286210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).