(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C23H38N4O3S — CID 155994093

IUPAC(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1nccs1)CC2
InChIInChI=1S/C23H38N4O3S/c1-3-18(2)20-21(28)25-10-6-15-30-14-5-4-7-23(22(29)26-20)8-12-27(13-9-23)17-19-24-11-16-31-19/h11,16,18,20H,3-10,12-15,17H2,1-2H3,(H,25,28)(H,26,29)/t18-,20-/m0/s1
InChIKeyWNCUSFIKUXJYIJ-ICSRJNTNSA-N
MW450.65 g/mol
LogP2.96
Rot. Bonds4

About (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 155994093) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID155994093
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Name(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1nccs1)CC2
InChIInChI=1S/C23H38N4O3S/c1-3-18(2)20-21(28)25-10-6-15-30-14-5-4-7-23(22(29)26-20)8-12-27(13-9-23)17-19-24-11-16-31-19/h11,16,18,20H,3-10,12-15,17H2,1-2H3,(H,25,28)(H,26,29)/t18-,20-/m0/s1
InChIKeyWNCUSFIKUXJYIJ-ICSRJNTNSA-N
XLogP2.96
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994104
(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133080334
(9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994120
(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994119
(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073843
(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073839
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
3-butan-2-yl-1-[2-(1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64970385
7-(cyclobutylmethyl)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844843
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065187
N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 115752802

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 155994093) is (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1nccs1)CC2.
What is the InChIKey of (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is WNCUSFIKUXJYIJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-3-18(2)20-21(28)25-10-6-15-30-14-5-4-7-23(22(29)26-20)8-12-27(13-9-23)17-19-24-11-16-31-19/h11,16,18,20H,3-10,12-15,17H2,1-2H3,(H,25,28)(H,26,29)/t18-,20-/m0/s1.
What are the key properties of (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 450.65 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 155994093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).