N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide

C21H24N4O2S2 — CID 31424059

IUPACN-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)CCNC(=O)c2cccs2)CC1
InChIInChI=1S/C21H24N4O2S2/c1-15(21-23-16-5-2-3-6-17(16)29-21)24-10-12-25(13-11-24)19(26)8-9-22-20(27)18-7-4-14-28-18/h2-7,14-15H,8-13H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeyVGIAJXGGTNTUAE-HNNXBMFYSA-N
MW428.58 g/mol
LogP3.38
Rot. Bonds6

About N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 31424059) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID31424059
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)CCNC(=O)c2cccs2)CC1
InChIInChI=1S/C21H24N4O2S2/c1-15(21-23-16-5-2-3-6-17(16)29-21)24-10-12-25(13-11-24)19(26)8-9-22-20(27)18-7-4-14-28-18/h2-7,14-15H,8-13H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeyVGIAJXGGTNTUAE-HNNXBMFYSA-N
XLogP3.38
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 51180610
3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46638082
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 18104395
N-[3-(thiophene-2-carbonylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 30370193
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
N-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]benzamide
CID 18115079
ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46492355
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 119647570
N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 78794624
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 39969779

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide (CID 31424059) is N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide is C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)CCNC(=O)c2cccs2)CC1.
What is the InChIKey of N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is VGIAJXGGTNTUAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-15(21-23-16-5-2-3-6-17(16)29-21)24-10-12-25(13-11-24)19(26)8-9-22-20(27)18-7-4-14-28-18/h2-7,14-15H,8-13H2,1H3,(H,22,27)/t15-/m0/s1.
What are the key properties of N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 31424059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).