(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H24N4O2S2 — CID 97384815

IUPAC(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4nccs4)CC3)[C@@H]2C)cs1
InChIInChI=1S/C18H24N4O2S2/c1-13-18(3-6-21(7-4-18)10-16-19-5-8-25-16)24-11-17(23)22(13)9-15-12-26-14(2)20-15/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1
InChIKeyJWKQQTVUBWYVQK-ZDUSSCGKSA-N
MW392.55 g/mol
LogP2.69
Rot. Bonds4

About (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97384815) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97384815
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4nccs4)CC3)[C@@H]2C)cs1
InChIInChI=1S/C18H24N4O2S2/c1-13-18(3-6-21(7-4-18)10-16-19-5-8-25-16)24-11-17(23)22(13)9-15-12-26-14(2)20-15/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1
InChIKeyJWKQQTVUBWYVQK-ZDUSSCGKSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97384815) is (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2C(=O)COC3(CCN(Cc4nccs4)CC3)[C@@H]2C)cs1.
What is the InChIKey of (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JWKQQTVUBWYVQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-13-18(3-6-21(7-4-18)10-16-19-5-8-25-16)24-11-17(23)22(13)9-15-12-26-14(2)20-15/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 392.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97384815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).