N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

C27H43N5OS — CID 509449

IUPACN-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCCNC3CCCCC3)s2)c(C(C)C)c1
InChIInChI=1S/C27H43N5OS/c1-17(2)20-15-22(18(3)4)24(23(16-20)19(5)6)25(33)30-27-32-31-26(34-27)29-14-10-13-28-21-11-8-7-9-12-21/h15-19,21,28H,7-14H2,1-6H3,(H,29,31)(H,30,32,33)
InChIKeyLTMYXPDWNHUNLC-UHFFFAOYSA-N
MW485.74 g/mol
LogP6.88
Rot. Bonds11

About N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (PubChem CID 509449) has the molecular formula C27H43N5OS and a molecular weight of 485.74 g/mol. Its IUPAC name is N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
PubChem CID509449
Molecular FormulaC27H43N5OS
Molecular Weight485.74 g/mol
Exact Mass485.32
IUPAC NameN-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCCNC3CCCCC3)s2)c(C(C)C)c1
InChIInChI=1S/C27H43N5OS/c1-17(2)20-15-22(18(3)4)24(23(16-20)19(5)6)25(33)30-27-32-31-26(34-27)29-14-10-13-28-21-11-8-7-9-12-21/h15-19,21,28H,7-14H2,1-6H3,(H,29,31)(H,30,32,33)
InChIKeyLTMYXPDWNHUNLC-UHFFFAOYSA-N
XLogP6.88
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The IUPAC name of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (CID 509449) is N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.
What is the SMILES notation for N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The canonical SMILES for N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCCNC3CCCCC3)s2)c(C(C)C)c1.
What is the InChIKey of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The InChIKey is LTMYXPDWNHUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5OS/c1-17(2)20-15-22(18(3)4)24(23(16-20)19(5)6)25(33)30-27-32-31-26(34-27)29-14-10-13-28-21-11-8-7-9-12-21/h15-19,21,28H,7-14H2,1-6H3,(H,29,31)(H,30,32,33).
What are the key properties of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide has a molecular weight of 485.74 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is sourced from PubChem (CID 509449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).