N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide

C28H28ClN5O2S2 — CID 66865648

IUPACN-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
SMILESCCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@@H]2CNC(=O)c2cccc3ncsc23)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C28H28ClN5O2S2/c1-3-33(2)28-32-23(24(38-28)17-6-4-7-18(29)12-17)27(36)34-19-11-10-16(13-19)22(34)14-30-26(35)20-8-5-9-21-25(20)37-15-31-21/h4-9,12,15-16,19,22H,3,10-11,13-14H2,1-2H3,(H,30,35)/t16-,19+,22-/m0/s1
InChIKeyOZHKWMLIVPQFFJ-NBCNXNJRSA-N
MW566.15 g/mol
LogP5.95
Rot. Bonds7

About N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide

N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide (PubChem CID 66865648) has the molecular formula C28H28ClN5O2S2 and a molecular weight of 566.15 g/mol. Its IUPAC name is N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
PubChem CID66865648
Molecular FormulaC28H28ClN5O2S2
Molecular Weight566.15 g/mol
Exact Mass565.14
IUPAC NameN-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
SMILESCCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@@H]2CNC(=O)c2cccc3ncsc23)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C28H28ClN5O2S2/c1-3-33(2)28-32-23(24(38-28)17-6-4-7-18(29)12-17)27(36)34-19-11-10-16(13-19)22(34)14-30-26(35)20-8-5-9-21-25(20)37-15-31-21/h4-9,12,15-16,19,22H,3,10-11,13-14H2,1-2H3,(H,30,35)/t16-,19+,22-/m0/s1
InChIKeyOZHKWMLIVPQFFJ-NBCNXNJRSA-N
XLogP5.95
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide (CID 66865648) is N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide is CCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@@H]2CNC(=O)c2cccc3ncsc23)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide?
The InChIKey is OZHKWMLIVPQFFJ-NBCNXNJRSA-N. The full InChI is InChI=1S/C28H28ClN5O2S2/c1-3-33(2)28-32-23(24(38-28)17-6-4-7-18(29)12-17)27(36)34-19-11-10-16(13-19)22(34)14-30-26(35)20-8-5-9-21-25(20)37-15-31-21/h4-9,12,15-16,19,22H,3,10-11,13-14H2,1-2H3,(H,30,35)/t16-,19+,22-/m0/s1.
What are the key properties of N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide?
N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide has a molecular weight of 566.15 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 66865648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).