4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide

C22H29N5O2S — CID 137282054

IUPAC4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
SMILESCC(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C22H29N5O2S/c1-14(2)27-13-15-12-17(8-9-19(15)30(27)29)26-21(23)20-18(10-11-24-22(20)28)25-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H2,23,26)(H2,24,25,28)
InChIKeyFBTBDHUHNFWOPZ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.40
Rot. Bonds5

About 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide (PubChem CID 137282054) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
PubChem CID137282054
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide
SMILESCC(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C22H29N5O2S/c1-14(2)27-13-15-12-17(8-9-19(15)30(27)29)26-21(23)20-18(10-11-24-22(20)28)25-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H2,23,26)(H2,24,25,28)
InChIKeyFBTBDHUHNFWOPZ-UHFFFAOYSA-N
XLogP3.40
TPSA103.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide (CID 137282054) is 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide is CC(C)N1Cc2cc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)ccc2S1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
The InChIKey is FBTBDHUHNFWOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14(2)27-13-15-12-17(8-9-19(15)30(27)29)26-21(23)20-18(10-11-24-22(20)28)25-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H2,23,26)(H2,24,25,28).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide has a molecular weight of 427.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-(1-oxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).