4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

C24H30N6OS — CID 144713144

IUPAC4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.N/C(=N\c1ccc2c(c1)CN(CC1CC1)S2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C23H29N5OS.CHN/c24-22(21-19(10-11-25-23(21)29)26-17-4-2-1-3-5-17)27-18-8-9-20-16(12-18)14-28(30-20)13-15-6-7-15;1-2/h8-12,15,17H,1-7,13-14H2,(H2,24,27)(H2,25,26,29);1H
InChIKeyPLPJEUONCWHIGL-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.53
Rot. Bonds6

About 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713144) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713144
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.N/C(=N\c1ccc2c(c1)CN(CC1CC1)S2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C23H29N5OS.CHN/c24-22(21-19(10-11-25-23(21)29)26-17-4-2-1-3-5-17)27-18-8-9-20-16(12-18)14-28(30-20)13-15-6-7-15;1-2/h8-12,15,17H,1-7,13-14H2,(H2,24,27)(H2,25,26,29);1H
InChIKeyPLPJEUONCWHIGL-UHFFFAOYSA-N
XLogP4.53
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713144) is 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#N.N/C(=N\c1ccc2c(c1)CN(CC1CC1)S2)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is PLPJEUONCWHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.CHN/c24-22(21-19(10-11-25-23(21)29)26-17-4-2-1-3-5-17)27-18-8-9-20-16(12-18)14-28(30-20)13-15-6-7-15;1-2/h8-12,15,17H,1-7,13-14H2,(H2,24,27)(H2,25,26,29);1H.
What are the key properties of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 450.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).