3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C29H30N6O3S — CID 84973079

IUPAC3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H30N6O3S/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37)/t24-/m0/s1
InChIKeyLPOKZDWQJQMKMY-DEOSSOPVSA-N
MW542.67 g/mol
LogP3.70
Rot. Bonds7

About 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 84973079) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID84973079
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H30N6O3S/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37)/t24-/m0/s1
InChIKeyLPOKZDWQJQMKMY-DEOSSOPVSA-N
XLogP3.70
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 84973079) is 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LPOKZDWQJQMKMY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N6O3S/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37)/t24-/m0/s1.
What are the key properties of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 542.67 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 84973079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).