(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one

C16H29N5O2S — CID 169318457

IUPAC(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCNCC1)CS2
InChIInChI=1S/C16H29N5O2S/c1-11(2)13(17)15(23)21-6-3-16(10-21)19-12(9-24-16)14(22)20-7-4-18-5-8-20/h11-13,18-19H,3-10,17H2,1-2H3/t12-,13-,16?/m0/s1
InChIKeyWULCTGQOSFBGNG-VORVDWIASA-N
MW355.51 g/mol
LogP-0.96
Rot. Bonds3

About (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (PubChem CID 169318457) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
PubChem CID169318457
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCNCC1)CS2
InChIInChI=1S/C16H29N5O2S/c1-11(2)13(17)15(23)21-6-3-16(10-21)19-12(9-24-16)14(22)20-7-4-18-5-8-20/h11-13,18-19H,3-10,17H2,1-2H3/t12-,13-,16?/m0/s1
InChIKeyWULCTGQOSFBGNG-VORVDWIASA-N
XLogP-0.96
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (CID 169318457) is (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCNCC1)CS2.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The InChIKey is WULCTGQOSFBGNG-VORVDWIASA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-11(2)13(17)15(23)21-6-3-16(10-21)19-12(9-24-16)14(22)20-7-4-18-5-8-20/h11-13,18-19H,3-10,17H2,1-2H3/t12-,13-,16?/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one has a molecular weight of 355.51 g/mol, XLogP of -0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is sourced from PubChem (CID 169318457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).