4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide

C27H37N9O4S2 — CID 123922432

IUPAC4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(/C(N)=N/[H])CC4)cc(S(=O)(=O)N(C)SC)c3)CC2)cc1
InChIInChI=1S/C27H37N9O4S2/c1-32(41-2)42(39,40)23-16-19(18-33-7-9-36(10-8-33)27(30)31)15-22(17-23)26(38)35-13-11-34(12-14-35)25(37)21-5-3-20(4-6-21)24(28)29/h3-6,15-17H,7-14,18H2,1-2H3,(H3,28,29)(H3,30,31)
InChIKeyUOQGGNJHKIAQOU-UHFFFAOYSA-N
MW615.79 g/mol
LogP0.48
Rot. Bonds8

About 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide

4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 123922432) has the molecular formula C27H37N9O4S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide
PubChem CID123922432
Molecular FormulaC27H37N9O4S2
Molecular Weight615.79 g/mol
Exact Mass615.24
IUPAC Name4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(/C(N)=N/[H])CC4)cc(S(=O)(=O)N(C)SC)c3)CC2)cc1
InChIInChI=1S/C27H37N9O4S2/c1-32(41-2)42(39,40)23-16-19(18-33-7-9-36(10-8-33)27(30)31)15-22(17-23)26(38)35-13-11-34(12-14-35)25(37)21-5-3-20(4-6-21)24(28)29/h3-6,15-17H,7-14,18H2,1-2H3,(H3,28,29)(H3,30,31)
InChIKeyUOQGGNJHKIAQOU-UHFFFAOYSA-N
XLogP0.48
TPSA184.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid
CID 121313011
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid
CID 3043161
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide (CID 123922432) is 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide is [H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(/C(N)=N/[H])CC4)cc(S(=O)(=O)N(C)SC)c3)CC2)cc1.
What is the InChIKey of 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is UOQGGNJHKIAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O4S2/c1-32(41-2)42(39,40)23-16-19(18-33-7-9-36(10-8-33)27(30)31)15-22(17-23)26(38)35-13-11-34(12-14-35)25(37)21-5-3-20(4-6-21)24(28)29/h3-6,15-17H,7-14,18H2,1-2H3,(H3,28,29)(H3,30,31).
What are the key properties of 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide?
4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 615.79 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 123922432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).