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

C23H42ClN5O5S — CID 143231111

IUPAC2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
SMILESCC(C)Cl.CSC1OC(CNC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S.C3H7Cl/c1-12-11-25(24-23-12)9-3-4-13-5-6-14(21-8-7-13)19(29)22-10-15-16(26)17(27)18(28)20(30-15)31-2;1-3(2)4/h11,13-18,20-21,26-28H,3-10H2,1-2H3,(H,22,29);3H,1-2H3
InChIKeyWBJFSGVHPDDAJL-UHFFFAOYSA-N
MW536.14 g/mol
LogP1.05
Rot. Bonds8

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

2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide (PubChem CID 143231111) has the molecular formula C23H42ClN5O5S and a molecular weight of 536.14 g/mol. Its IUPAC name is 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
PubChem CID143231111
Molecular FormulaC23H42ClN5O5S
Molecular Weight536.14 g/mol
Exact Mass535.26
IUPAC Name2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
SMILESCC(C)Cl.CSC1OC(CNC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S.C3H7Cl/c1-12-11-25(24-23-12)9-3-4-13-5-6-14(21-8-7-13)19(29)22-10-15-16(26)17(27)18(28)20(30-15)31-2;1-3(2)4/h11,13-18,20-21,26-28H,3-10H2,1-2H3,(H,22,29);3H,1-2H3
InChIKeyWBJFSGVHPDDAJL-UHFFFAOYSA-N
XLogP1.05
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
The IUPAC name of 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide (CID 143231111) is 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide is CC(C)Cl.CSC1OC(CNC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)C(O)C1O.
What is the InChIKey of 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
The InChIKey is WBJFSGVHPDDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O5S.C3H7Cl/c1-12-11-25(24-23-12)9-3-4-13-5-6-14(21-8-7-13)19(29)22-10-15-16(26)17(27)18(28)20(30-15)31-2;1-3(2)4/h11,13-18,20-21,26-28H,3-10H2,1-2H3,(H,22,29);3H,1-2H3.
What are the key properties of 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide has a molecular weight of 536.14 g/mol, XLogP of 1.05, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 143231111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).