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

C23H40ClN5O4S — CID 143231167

IUPACN-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCSC1OC(C(CC(C)Cl)NC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)CC1O
InChIInChI=1S/C23H40ClN5O4S/c1-14(24)11-18(21-19(30)12-20(31)23(33-21)34-3)26-22(32)17-7-6-16(8-9-25-17)5-4-10-29-13-15(2)27-28-29/h13-14,16-21,23,25,30-31H,4-12H2,1-3H3,(H,26,32)
InChIKeyBSICGLGKSRSTNA-UHFFFAOYSA-N
MW518.12 g/mol
LogP1.83
Rot. Bonds10

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

N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 143231167) has the molecular formula C23H40ClN5O4S and a molecular weight of 518.12 g/mol. Its IUPAC name is N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID143231167
Molecular FormulaC23H40ClN5O4S
Molecular Weight518.12 g/mol
Exact Mass517.25
IUPAC NameN-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCSC1OC(C(CC(C)Cl)NC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)CC1O
InChIInChI=1S/C23H40ClN5O4S/c1-14(24)11-18(21-19(30)12-20(31)23(33-21)34-3)26-22(32)17-7-6-16(8-9-25-17)5-4-10-29-13-15(2)27-28-29/h13-14,16-21,23,25,30-31H,4-12H2,1-3H3,(H,26,32)
InChIKeyBSICGLGKSRSTNA-UHFFFAOYSA-N
XLogP1.83
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.12
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?
The IUPAC name of N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide (CID 143231167) is N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide is CSC1OC(C(CC(C)Cl)NC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)CC1O.
What is the InChIKey of N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is BSICGLGKSRSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClN5O4S/c1-14(24)11-18(21-19(30)12-20(31)23(33-21)34-3)26-22(32)17-7-6-16(8-9-25-17)5-4-10-29-13-15(2)27-28-29/h13-14,16-21,23,25,30-31H,4-12H2,1-3H3,(H,26,32).
What are the key properties of N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide?
N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 518.12 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 143231167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).