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

C25H39N5OS — CID 509384

IUPACN-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCC3CCCN3C)s2)c(C(C)C)c1
InChIInChI=1S/C25H39N5OS/c1-15(2)18-13-20(16(3)4)22(21(14-18)17(5)6)23(31)27-25-29-28-24(32-25)26-11-10-19-9-8-12-30(19)7/h13-17,19H,8-12H2,1-7H3,(H,26,28)(H,27,29,31)
InChIKeyUTJFFGKYYINQMH-UHFFFAOYSA-N
MW457.69 g/mol
LogP6.06
Rot. Bonds9

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

N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (PubChem CID 509384) has the molecular formula C25H39N5OS and a molecular weight of 457.69 g/mol. Its IUPAC name is N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
PubChem CID509384
Molecular FormulaC25H39N5OS
Molecular Weight457.69 g/mol
Exact Mass457.29
IUPAC NameN-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCC3CCCN3C)s2)c(C(C)C)c1
InChIInChI=1S/C25H39N5OS/c1-15(2)18-13-20(16(3)4)22(21(14-18)17(5)6)23(31)27-25-29-28-24(32-25)26-11-10-19-9-8-12-30(19)7/h13-17,19H,8-12H2,1-7H3,(H,26,28)(H,27,29,31)
InChIKeyUTJFFGKYYINQMH-UHFFFAOYSA-N
XLogP6.06
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The IUPAC name of N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (CID 509384) is N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.
What is the SMILES notation for N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The canonical SMILES for N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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(NCCC3CCCN3C)s2)c(C(C)C)c1.
What is the InChIKey of N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The InChIKey is UTJFFGKYYINQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5OS/c1-15(2)18-13-20(16(3)4)22(21(14-18)17(5)6)23(31)27-25-29-28-24(32-25)26-11-10-19-9-8-12-30(19)7/h13-17,19H,8-12H2,1-7H3,(H,26,28)(H,27,29,31).
What are the key properties of N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide has a molecular weight of 457.69 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is sourced from PubChem (CID 509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).