N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide

C15H26N6O3S — CID 162249494

IUPACN-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide
SMILESCC(=O)C(N)CCCCNC(=O)Cn1cc(CNC(=O)CCS)nn1
InChIInChI=1S/C15H26N6O3S/c1-11(22)13(16)4-2-3-6-17-15(24)10-21-9-12(19-20-21)8-18-14(23)5-7-25/h9,13,25H,2-8,10,16H2,1H3,(H,17,24)(H,18,23)
InChIKeyZXUILEYCAHBHPW-UHFFFAOYSA-N
MW370.48 g/mol
LogP-0.58
Rot. Bonds12

About N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide

N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide (PubChem CID 162249494) has the molecular formula C15H26N6O3S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide
PubChem CID162249494
Molecular FormulaC15H26N6O3S
Molecular Weight370.48 g/mol
Exact Mass370.18
IUPAC NameN-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide
SMILESCC(=O)C(N)CCCCNC(=O)Cn1cc(CNC(=O)CCS)nn1
InChIInChI=1S/C15H26N6O3S/c1-11(22)13(16)4-2-3-6-17-15(24)10-21-9-12(19-20-21)8-18-14(23)5-7-25/h9,13,25H,2-8,10,16H2,1H3,(H,17,24)(H,18,23)
InChIKeyZXUILEYCAHBHPW-UHFFFAOYSA-N
XLogP-0.58
TPSA132.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-6-oxoheptyl)-3-sulfanylpropanamide
CID 160622179
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
N-(2-acetamidoethyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66193581
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-cyclopropylbutanamide
CID 115460101
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-N-[[1-[2-oxo-2-(pentan-3-ylamino)ethyl]triazol-4-yl]methyl]acetamide
CID 114778830
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
N-butyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]acetamide
CID 66205021
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide (CID 162249494) is N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide is CC(=O)C(N)CCCCNC(=O)Cn1cc(CNC(=O)CCS)nn1.
What is the InChIKey of N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide?
The InChIKey is ZXUILEYCAHBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O3S/c1-11(22)13(16)4-2-3-6-17-15(24)10-21-9-12(19-20-21)8-18-14(23)5-7-25/h9,13,25H,2-8,10,16H2,1H3,(H,17,24)(H,18,23).
What are the key properties of N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide?
N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide has a molecular weight of 370.48 g/mol, XLogP of -0.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(5-amino-6-oxoheptyl)amino]-2-oxoethyl]triazol-4-yl]methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 162249494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).