N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide

C22H27N5O5S — CID 90685408

IUPACN-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc3c(c2)C(C)(C)S(=O)(=O)N3)cc1
InChIInChI=1S/C22H27N5O5S/c1-22(2)17-13-16(7-8-18(17)26-33(22,31)32)27(11-12-28)20(30)10-9-19(29)25-15-5-3-14(4-6-15)21(23)24/h3-8,13,26,28H,9-12H2,1-2H3,(H3,23,24)(H,25,29)
InChIKeyNOMISEZEEKDSNO-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.71
Rot. Bonds8

About N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide

N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide (PubChem CID 90685408) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
PubChem CID90685408
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc3c(c2)C(C)(C)S(=O)(=O)N3)cc1
InChIInChI=1S/C22H27N5O5S/c1-22(2)17-13-16(7-8-18(17)26-33(22,31)32)27(11-12-28)20(30)10-9-19(29)25-15-5-3-14(4-6-15)21(23)24/h3-8,13,26,28H,9-12H2,1-2H3,(H3,23,24)(H,25,29)
InChIKeyNOMISEZEEKDSNO-UHFFFAOYSA-N
XLogP1.71
TPSA165.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
CID 91238810
N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 90725074
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
CID 90828737
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
CID 91348656
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
CID 91591128
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
CID 56996933
4-[ethyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 60980240
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide (CID 90685408) is N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc3c(c2)C(C)(C)S(=O)(=O)N3)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide?
The InChIKey is NOMISEZEEKDSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-22(2)17-13-16(7-8-18(17)26-33(22,31)32)27(11-12-28)20(30)10-9-19(29)25-15-5-3-14(4-6-15)21(23)24/h3-8,13,26,28H,9-12H2,1-2H3,(H3,23,24)(H,25,29).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide?
N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide has a molecular weight of 473.56 g/mol, XLogP of 1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide is sourced from PubChem (CID 90685408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).