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

C22H26N4O4S2 — CID 42535647

IUPACN-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N4O4S2/c1-14(2)11-18(21(28)23-16-7-10-32(29,30)13-16)24-20(27)15-5-6-17-19(12-15)31-22(25-17)26-8-3-4-9-26/h3-6,8-9,12,14,16,18H,7,10-11,13H2,1-2H3,(H,23,28)(H,24,27)/t16-,18+/m1/s1
InChIKeyXHSONNJPTRLIMG-AEFFLSMTSA-N
MW474.61 g/mol
LogP2.53
Rot. Bonds7

About 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

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 (PubChem CID 42535647) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID42535647
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N4O4S2/c1-14(2)11-18(21(28)23-16-7-10-32(29,30)13-16)24-20(27)15-5-6-17-19(12-15)31-22(25-17)26-8-3-4-9-26/h3-6,8-9,12,14,16,18H,7,10-11,13H2,1-2H3,(H,23,28)(H,24,27)/t16-,18+/m1/s1
InChIKeyXHSONNJPTRLIMG-AEFFLSMTSA-N
XLogP2.53
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51825385
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535829
N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
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-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 41091056
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)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39335843
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 59797488
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetamide
CID 96564072
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39033471

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is XHSONNJPTRLIMG-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-14(2)11-18(21(28)23-16-7-10-32(29,30)13-16)24-20(27)15-5-6-17-19(12-15)31-22(25-17)26-8-3-4-9-26/h3-6,8-9,12,14,16,18H,7,10-11,13H2,1-2H3,(H,23,28)(H,24,27)/t16-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.61 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42535647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).