2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C16H23N3O3S — CID 97130534

IUPAC2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C16H23N3O3S/c1-12(20)8-19-10-16(3-2-14(19)21)4-6-18(7-5-16)15(22)13-9-23-11-17-13/h9,11-12,20H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyJPICISPPRBRQSZ-LBPRGKRZSA-N
MW337.45 g/mol
LogP1.37
Rot. Bonds3

About 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97130534) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97130534
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C16H23N3O3S/c1-12(20)8-19-10-16(3-2-14(19)21)4-6-18(7-5-16)15(22)13-9-23-11-17-13/h9,11-12,20H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyJPICISPPRBRQSZ-LBPRGKRZSA-N
XLogP1.37
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97130534) is 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is C[C@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1cscn1)CC2.
What is the InChIKey of 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JPICISPPRBRQSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12(20)8-19-10-16(3-2-14(19)21)4-6-18(7-5-16)15(22)13-9-23-11-17-13/h9,11-12,20H,2-8,10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 337.45 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxypropyl]-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97130534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).