N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide

C19H21N4O3S+ — CID 9238370

IUPACN-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1)c1ccco1
InChIInChI=1S/C19H20N4O3S/c24-18(12-20-19(25)15-5-3-11-26-15)23-9-7-22(8-10-23)13-17-21-14-4-1-2-6-16(14)27-17/h1-6,11H,7-10,12-13H2,(H,20,25)/p+1
InChIKeyWBZDMRHIMJSLRA-UHFFFAOYSA-O
MW385.47 g/mol
LogP0.55
Rot. Bonds5

About N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide

N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 9238370) has the molecular formula C19H21N4O3S+ and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
PubChem CID9238370
Molecular FormulaC19H21N4O3S+
Molecular Weight385.47 g/mol
Exact Mass385.13
IUPAC NameN-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1)c1ccco1
InChIInChI=1S/C19H20N4O3S/c24-18(12-20-19(25)15-5-3-11-26-15)23-9-7-22(8-10-23)13-17-21-14-4-1-2-6-16(14)27-17/h1-6,11H,7-10,12-13H2,(H,20,25)/p+1
InChIKeyWBZDMRHIMJSLRA-UHFFFAOYSA-O
XLogP0.55
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-(1,3-benzothiazol-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 24543366
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 6461144
N-[3-[2-(1,3-benzothiazol-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 39966747
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568
N-[2-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]ethyl]furan-2-carboxamide
CID 43049275
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide (CID 9238370) is N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide is O=C(NCC(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1)c1ccco1.
What is the InChIKey of N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is WBZDMRHIMJSLRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O3S/c24-18(12-20-19(25)15-5-3-11-26-15)23-9-7-22(8-10-23)13-17-21-14-4-1-2-6-16(14)27-17/h1-6,11H,7-10,12-13H2,(H,20,25)/p+1.
What are the key properties of N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide?
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 9238370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).