2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide

C21H28N6O3S — CID 57260545

IUPAC2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H28N6O3S/c1-12(28)25-14-8-4-6-13(14)19(30)26-16(9-5-11-24-21(22)23)18(29)20-27-15-7-2-3-10-17(15)31-20/h2-3,7,10,13-14,16H,4-6,8-9,11H2,1H3,(H,25,28)(H,26,30)(H4,22,23,24)
InChIKeyCRFLNIUAIOUXDK-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.32
Rot. Bonds9

About 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide

2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide (PubChem CID 57260545) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
PubChem CID57260545
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H28N6O3S/c1-12(28)25-14-8-4-6-13(14)19(30)26-16(9-5-11-24-21(22)23)18(29)20-27-15-7-2-3-10-17(15)31-20/h2-3,7,10,13-14,16H,4-6,8-9,11H2,1H3,(H,25,28)(H,26,30)(H4,22,23,24)
InChIKeyCRFLNIUAIOUXDK-UHFFFAOYSA-N
XLogP1.32
TPSA152.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide (CID 57260545) is 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide is CC(=O)NC1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is CRFLNIUAIOUXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-12(28)25-14-8-4-6-13(14)19(30)26-16(9-5-11-24-21(22)23)18(29)20-27-15-7-2-3-10-17(15)31-20/h2-3,7,10,13-14,16H,4-6,8-9,11H2,1H3,(H,25,28)(H,26,30)(H4,22,23,24).
What are the key properties of 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide?
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 57260545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).