4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide

C26H34N10OS — CID 173477564

IUPAC4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESC=C(N)N=C(C)/N=C(\N)c1cc(C(C)N2CCN(C(=O)N(C)C)CC2)cnc1Nc1ccc2scnc2c1
InChIInChI=1S/C26H34N10OS/c1-16(35-8-10-36(11-9-35)26(37)34(4)5)19-12-21(24(28)32-18(3)31-17(2)27)25(29-14-19)33-20-6-7-23-22(13-20)30-15-38-23/h6-7,12-16H,2,8-11,27H2,1,3-5H3,(H,29,33)(H2,28,31,32)
InChIKeyANGWYXDDNOXVQV-UHFFFAOYSA-N
MW534.69 g/mol
LogP3.35
Rot. Bonds6

About 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide

4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 173477564) has the molecular formula C26H34N10OS and a molecular weight of 534.69 g/mol. Its IUPAC name is 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID173477564
Molecular FormulaC26H34N10OS
Molecular Weight534.69 g/mol
Exact Mass534.26
IUPAC Name4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESC=C(N)N=C(C)/N=C(\N)c1cc(C(C)N2CCN(C(=O)N(C)C)CC2)cnc1Nc1ccc2scnc2c1
InChIInChI=1S/C26H34N10OS/c1-16(35-8-10-36(11-9-35)26(37)34(4)5)19-12-21(24(28)32-18(3)31-17(2)27)25(29-14-19)33-20-6-7-23-22(13-20)30-15-38-23/h6-7,12-16H,2,8-11,27H2,1,3-5H3,(H,29,33)(H2,28,31,32)
InChIKeyANGWYXDDNOXVQV-UHFFFAOYSA-N
XLogP3.35
TPSA141.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 173477564) is 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide is C=C(N)N=C(C)/N=C(\N)c1cc(C(C)N2CCN(C(=O)N(C)C)CC2)cnc1Nc1ccc2scnc2c1.
What is the InChIKey of 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is ANGWYXDDNOXVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10OS/c1-16(35-8-10-36(11-9-35)26(37)34(4)5)19-12-21(24(28)32-18(3)31-17(2)27)25(29-14-19)33-20-6-7-23-22(13-20)30-15-38-23/h6-7,12-16H,2,8-11,27H2,1,3-5H3,(H,29,33)(H2,28,31,32).
What are the key properties of 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 173477564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).