N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C24H25N5O2S — CID 51825385

IUPACN-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCc1ccccn1
InChIInChI=1S/C24H25N5O2S/c1-16(2)13-20(23(31)26-15-18-7-3-4-10-25-18)27-22(30)17-8-9-19-21(14-17)32-24(28-19)29-11-5-6-12-29/h3-12,14,16,20H,13,15H2,1-2H3,(H,26,31)(H,27,30)/t20-/m1/s1
InChIKeyBBSBWZMPGUYGRJ-HXUWFJFHSA-N
MW447.56 g/mol
LogP3.94
Rot. Bonds8

About N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 51825385) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID51825385
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCc1ccccn1
InChIInChI=1S/C24H25N5O2S/c1-16(2)13-20(23(31)26-15-18-7-3-4-10-25-18)27-22(30)17-8-9-19-21(14-17)32-24(28-19)29-11-5-6-12-29/h3-12,14,16,20H,13,15H2,1-2H3,(H,26,31)(H,27,30)/t20-/m1/s1
InChIKeyBBSBWZMPGUYGRJ-HXUWFJFHSA-N
XLogP3.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535647
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376
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CID 51809095
N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42569490
N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39335843
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
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CID 45370497
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51829923
N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51833982
N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 124669566
(2R)-2-(methanesulfonamido)-4-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 94033690
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 51825385) is N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is CC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCc1ccccn1.
What is the InChIKey of N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is BBSBWZMPGUYGRJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16(2)13-20(23(31)26-15-18-7-3-4-10-25-18)27-22(30)17-8-9-19-21(14-17)32-24(28-19)29-11-5-6-12-29/h3-12,14,16,20H,13,15H2,1-2H3,(H,26,31)(H,27,30)/t20-/m1/s1.
What are the key properties of N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 51825385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).