N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide

C21H28N4O2S — CID 78886438

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
SMILESO=C(NCCCc1nc2ccccc2s1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H28N4O2S/c26-20(16-6-1-2-7-16)24-12-14-25(15-13-24)21(27)22-11-5-10-19-23-17-8-3-4-9-18(17)28-19/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,22,27)
InChIKeyGMMDNSMNUBJCGS-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.27
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide (PubChem CID 78886438) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
PubChem CID78886438
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
SMILESO=C(NCCCc1nc2ccccc2s1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H28N4O2S/c26-20(16-6-1-2-7-16)24-12-14-25(15-13-24)21(27)22-11-5-10-19-23-17-8-3-4-9-18(17)28-19/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,22,27)
InChIKeyGMMDNSMNUBJCGS-UHFFFAOYSA-N
XLogP3.27
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 78836452
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55534714
N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 26332921
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide
CID 75402901
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide (CID 78886438) is N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide is O=C(NCCCc1nc2ccccc2s1)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide?
The InChIKey is GMMDNSMNUBJCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c26-20(16-6-1-2-7-16)24-12-14-25(15-13-24)21(27)22-11-5-10-19-23-17-8-3-4-9-18(17)28-19/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,22,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 78886438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).