N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C24H24N4O3S — CID 39335843

IUPACN-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@H](C)NC(=O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C24H24N4O3S/c1-16(22(29)25-12-11-17-7-3-4-8-20(17)31-2)26-23(30)18-9-10-19-21(15-18)32-24(27-19)28-13-5-6-14-28/h3-10,13-16H,11-12H2,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyVVBLMAXIGSGZCQ-INIZCTEOSA-N
MW448.55 g/mol
LogP3.57
Rot. Bonds8

About N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 39335843) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID39335843
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@H](C)NC(=O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C24H24N4O3S/c1-16(22(29)25-12-11-17-7-3-4-8-20(17)31-2)26-23(30)18-9-10-19-21(15-18)32-24(27-19)28-13-5-6-14-28/h3-10,13-16H,11-12H2,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyVVBLMAXIGSGZCQ-INIZCTEOSA-N
XLogP3.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 124669710
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 39335843) is N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is COc1ccccc1CCNC(=O)[C@H](C)NC(=O)c1ccc2nc(-n3cccc3)sc2c1.
What is the InChIKey of N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is VVBLMAXIGSGZCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16(22(29)25-12-11-17-7-3-4-8-20(17)31-2)26-23(30)18-9-10-19-21(15-18)32-24(27-19)28-13-5-6-14-28/h3-10,13-16H,11-12H2,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 39335843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).