1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea

C18H29N3O2S — CID 156607108

IUPAC1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea
SMILESCC(C)C1CN(C(=O)CCCc2cccs2)CC1NC(=O)N(C)C
InChIInChI=1S/C18H29N3O2S/c1-13(2)15-11-21(12-16(15)19-18(23)20(3)4)17(22)9-5-7-14-8-6-10-24-14/h6,8,10,13,15-16H,5,7,9,11-12H2,1-4H3,(H,19,23)
InChIKeyVADDFROTNXWABI-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.83
Rot. Bonds6

About 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea

1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea (PubChem CID 156607108) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea
PubChem CID156607108
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea
SMILESCC(C)C1CN(C(=O)CCCc2cccs2)CC1NC(=O)N(C)C
InChIInChI=1S/C18H29N3O2S/c1-13(2)15-11-21(12-16(15)19-18(23)20(3)4)17(22)9-5-7-14-8-6-10-24-14/h6,8,10,13,15-16H,5,7,9,11-12H2,1-4H3,(H,19,23)
InChIKeyVADDFROTNXWABI-UHFFFAOYSA-N
XLogP2.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]acetamide
CID 70781931
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
2-oxo-N-propan-2-yl-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetamide
CID 51305589
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
1-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 96549454
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea (CID 156607108) is 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea is CC(C)C1CN(C(=O)CCCc2cccs2)CC1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea?
The InChIKey is VADDFROTNXWABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-13(2)15-11-21(12-16(15)19-18(23)20(3)4)17(22)9-5-7-14-8-6-10-24-14/h6,8,10,13,15-16H,5,7,9,11-12H2,1-4H3,(H,19,23).
What are the key properties of 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea?
1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea has a molecular weight of 351.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-propan-2-yl-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 156607108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).