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

C23H29N5O3S — CID 137037335

IUPAC4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC1CC1)S2(=O)=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C23H29N5O3S/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(32(20,30)31)13-15-6-7-15/h8-12,15,17H,1-7,13-14H2,(H2,24,27)(H2,25,26,29)
InChIKeyQMTVBNVAZSFANX-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.07
Rot. Bonds6

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

4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137037335) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137037335
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC1CC1)S2(=O)=O)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C23H29N5O3S/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(32(20,30)31)13-15-6-7-15/h8-12,15,17H,1-7,13-14H2,(H2,24,27)(H2,25,26,29)
InChIKeyQMTVBNVAZSFANX-UHFFFAOYSA-N
XLogP3.07
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137037335) is 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CC1CC1)S2(=O)=O)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is QMTVBNVAZSFANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/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(32(20,30)31)13-15-6-7-15/h8-12,15,17H,1-7,13-14H2,(H2,24,27)(H2,25,26,29).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 455.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137037335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).