3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide

C20H29N7O2S — CID 168974210

IUPAC3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
SMILESC/C(N)=N/N(N)c1cccc(C(=O)NCCC(=O)Nc2nc(C)c(C(C)(C)C)s2)c1
InChIInChI=1S/C20H29N7O2S/c1-12-17(20(3,4)5)30-19(24-12)25-16(28)9-10-23-18(29)14-7-6-8-15(11-14)27(22)26-13(2)21/h6-8,11H,9-10,22H2,1-5H3,(H2,21,26)(H,23,29)(H,24,25,28)
InChIKeyRVFHKZLIEQFURO-UHFFFAOYSA-N
MW431.57 g/mol
LogP2.48
Rot. Bonds7

About 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide

3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide (PubChem CID 168974210) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
PubChem CID168974210
Molecular FormulaC20H29N7O2S
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Name3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
SMILESC/C(N)=N/N(N)c1cccc(C(=O)NCCC(=O)Nc2nc(C)c(C(C)(C)C)s2)c1
InChIInChI=1S/C20H29N7O2S/c1-12-17(20(3,4)5)30-19(24-12)25-16(28)9-10-23-18(29)14-7-6-8-15(11-14)27(22)26-13(2)21/h6-8,11H,9-10,22H2,1-5H3,(H2,21,26)(H,23,29)(H,24,25,28)
InChIKeyRVFHKZLIEQFURO-UHFFFAOYSA-N
XLogP2.48
TPSA138.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide (CID 168974210) is 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide is C/C(N)=N/N(N)c1cccc(C(=O)NCCC(=O)Nc2nc(C)c(C(C)(C)C)s2)c1.
What is the InChIKey of 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is RVFHKZLIEQFURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-12-17(20(3,4)5)30-19(24-12)25-16(28)9-10-23-18(29)14-7-6-8-15(11-14)27(22)26-13(2)21/h6-8,11H,9-10,22H2,1-5H3,(H2,21,26)(H,23,29)(H,24,25,28).
What are the key properties of 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide?
3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 431.57 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-1-aminoethylideneamino]amino]-N-[3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 168974210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).