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

C23H26N4O2S — CID 51829923

IUPACN-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H26N4O2S/c1-16(21(28)24-12-11-17-7-3-2-4-8-17)25-22(29)18-9-10-19-20(15-18)30-23(26-19)27-13-5-6-14-27/h5-7,9-10,13-16H,2-4,8,11-12H2,1H3,(H,24,28)(H,25,29)/t16-/m1/s1
InChIKeyXWEMXOIYTRYCAO-MRXNPFEDSA-N
MW422.55 g/mol
LogP4.21
Rot. Bonds7

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

N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 51829923) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID51829923
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H26N4O2S/c1-16(21(28)24-12-11-17-7-3-2-4-8-17)25-22(29)18-9-10-19-20(15-18)30-23(26-19)27-13-5-6-14-27/h5-7,9-10,13-16H,2-4,8,11-12H2,1H3,(H,24,28)(H,25,29)/t16-/m1/s1
InChIKeyXWEMXOIYTRYCAO-MRXNPFEDSA-N
XLogP4.21
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 74662376
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CID 39335843
N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42569490
N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 124669710
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598
N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 45370497
3-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 18126658
N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 124669566
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 41091056
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CID 51825385
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51833982

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 51829923) is N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is XWEMXOIYTRYCAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16(21(28)24-12-11-17-7-3-2-4-8-17)25-22(29)18-9-10-19-20(15-18)30-23(26-19)27-13-5-6-14-27/h5-7,9-10,13-16H,2-4,8,11-12H2,1H3,(H,24,28)(H,25,29)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 51829923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).