N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide

About N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 59699525) has the molecular formula C22H38ClN5O5S and a molecular weight of 520.10 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name	N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID	59699525
Molecular Formula	C22H38ClN5O5S
Molecular Weight	520.10 g/mol
Exact Mass	519.23
IUPAC Name	N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
SMILES	CSC1OC(C(NC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(C)Cl)C(O)C(O)C1O
InChI	InChI=1S/C22H38ClN5O5S/c1-12-11-28(27-26-12)10-4-5-14-6-7-15(24-9-8-14)21(32)25-16(13(2)23)20-18(30)17(29)19(31)22(33-20)34-3/h11,13-20,22,24,29-31H,4-10H2,1-3H3,(H,25,32)
InChIKey	FQFKDOATEBTNIS-UHFFFAOYSA-N
XLogP	0.41
TPSA	141.76 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?

The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide (CID 59699525) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide.

What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?

The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide is CSC1OC(C(NC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(C)Cl)C(O)C(O)C1O.

What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?

The InChIKey is FQFKDOATEBTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClN5O5S/c1-12-11-28(27-26-12)10-4-5-14-6-7-15(24-9-8-14)21(32)25-16(13(2)23)20-18(30)17(29)19(31)22(33-20)34-3/h11,13-20,22,24,29-31H,4-10H2,1-3H3,(H,25,32).

What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 520.10 g/mol, XLogP of 0.41, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 59699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).