N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

C21H32N6O3S — CID 20958112

IUPACN-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCCCCN(CCCNC(=O)CN(C)c1nnc(N2CCCC2=O)s1)Cc1ccco1
InChIInChI=1S/C21H32N6O3S/c1-3-4-11-26(15-17-8-6-14-30-17)12-7-10-22-18(28)16-25(2)20-23-24-21(31-20)27-13-5-9-19(27)29/h6,8,14H,3-5,7,9-13,15-16H2,1-2H3,(H,22,28)
InChIKeyNNJWZFCHXVCKSS-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.50
Rot. Bonds13

About N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (PubChem CID 20958112) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
PubChem CID20958112
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC NameN-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCCCCN(CCCNC(=O)CN(C)c1nnc(N2CCCC2=O)s1)Cc1ccco1
InChIInChI=1S/C21H32N6O3S/c1-3-4-11-26(15-17-8-6-14-30-17)12-7-10-22-18(28)16-25(2)20-23-24-21(31-20)27-13-5-9-19(27)29/h6,8,14H,3-5,7,9-13,15-16H2,1-2H3,(H,22,28)
InChIKeyNNJWZFCHXVCKSS-UHFFFAOYSA-N
XLogP2.50
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 20958246
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 20958090
1-[5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 20958087
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 22513598
N-[(4-fluorophenyl)methyl]-2-[methyl-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 20958250
N-(4-methoxyphenyl)-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 22513587
(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710791
1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513642
N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958204
1-[5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513644
N-[3-(diethylamino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513379
2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]-N-pentylacetamide
CID 78820887

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The IUPAC name of N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (CID 20958112) is N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The canonical SMILES for N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is CCCCN(CCCNC(=O)CN(C)c1nnc(N2CCCC2=O)s1)Cc1ccco1.
What is the InChIKey of N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The InChIKey is NNJWZFCHXVCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-3-4-11-26(15-17-8-6-14-30-17)12-7-10-22-18(28)16-25(2)20-23-24-21(31-20)27-13-5-9-19(27)29/h6,8,14H,3-5,7,9-13,15-16H2,1-2H3,(H,22,28).
What are the key properties of N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide has a molecular weight of 448.59 g/mol, XLogP of 2.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(furan-2-ylmethyl)amino]propyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 20958112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).