1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

C16H23N3O3S2 — CID 97495842

IUPAC1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(CC2CC2)C12CCN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C16H23N3O3S2/c20-15-16(18(10-7-17-15)12-13-3-4-13)5-8-19(9-6-16)24(21,22)14-2-1-11-23-14/h1-2,11,13H,3-10,12H2,(H,17,20)
InChIKeyIZTLTVRBBJEIJT-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.11
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495842) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495842
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(CC2CC2)C12CCN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C16H23N3O3S2/c20-15-16(18(10-7-17-15)12-13-3-4-13)5-8-19(9-6-16)24(21,22)14-2-1-11-23-14/h1-2,11,13H,3-10,12H2,(H,17,20)
InChIKeyIZTLTVRBBJEIJT-UHFFFAOYSA-N
XLogP1.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
4-phenyl-4-pyrrolidin-1-yl-1-thiophen-2-ylsulfonylpiperidine
CID 110637952
1-thiophen-2-ylsulfonylpiperazine
CID 3865892
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
4-phenyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
CID 2564272
1-thiophen-2-ylsulfonylpiperidine
CID 765823
1-cyclopropyl-4-thiophen-2-ylsulfonylpiperazine
CID 47454442
(3S)-3-methyl-1-thiophen-2-ylsulfonylpiperazine
CID 66582369
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,3-thiazole
CID 91601557
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
2-thiophen-2-ylsulfonyl-2,7-diazaspiro[4.4]nonane
CID 82038199

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495842) is 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is O=C1NCCN(CC2CC2)C12CCN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is IZTLTVRBBJEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c20-15-16(18(10-7-17-15)12-13-3-4-13)5-8-19(9-6-16)24(21,22)14-2-1-11-23-14/h1-2,11,13H,3-10,12H2,(H,17,20).
What are the key properties of 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 369.51 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).