N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide

C22H31N5O2S — CID 71455378

IUPACN-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCN1CCCC1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C22H31N5O2S/c1-27-15-7-10-18(27)13-14-23-19(28)11-5-6-12-21-25-26-22(30-21)24-20(29)16-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyTVNOCBBPVJZFOJ-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.03
Rot. Bonds11

About N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide

N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 71455378) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID71455378
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCN1CCCC1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C22H31N5O2S/c1-27-15-7-10-18(27)13-14-23-19(28)11-5-6-12-21-25-26-22(30-21)24-20(29)16-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyTVNOCBBPVJZFOJ-UHFFFAOYSA-N
XLogP3.03
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide (CID 71455378) is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide is CN1CCCC1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is TVNOCBBPVJZFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-27-15-7-10-18(27)13-14-23-19(28)11-5-6-12-21-25-26-22(30-21)24-20(29)16-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3,(H,23,28)(H,24,26,29).
What are the key properties of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 429.59 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 71455378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).