N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C18H20N4O2S — CID 74662376

IUPACN-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)NC(=O)C(C)NC(=O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C18H20N4O2S/c1-11(2)19-16(23)12(3)20-17(24)13-6-7-14-15(10-13)25-18(21-14)22-8-4-5-9-22/h4-12H,1-3H3,(H,19,23)(H,20,24)
InChIKeyBPCSEJTVBCRSAL-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.73
Rot. Bonds5

About N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 74662376) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID74662376
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)NC(=O)C(C)NC(=O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C18H20N4O2S/c1-11(2)19-16(23)12(3)20-17(24)13-6-7-14-15(10-13)25-18(21-14)22-8-4-5-9-22/h4-12H,1-3H3,(H,19,23)(H,20,24)
InChIKeyBPCSEJTVBCRSAL-UHFFFAOYSA-N
XLogP2.73
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 45370497
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-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 124669566
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
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
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535829

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 74662376) is N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is CC(C)NC(=O)C(C)NC(=O)c1ccc2nc(-n3cccc3)sc2c1.
What is the InChIKey of N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is BPCSEJTVBCRSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11(2)19-16(23)12(3)20-17(24)13-6-7-14-15(10-13)25-18(21-14)22-8-4-5-9-22/h4-12H,1-3H3,(H,19,23)(H,20,24).
What are the key properties of N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 74662376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).