(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C18H25N3OS2 — CID 97384931

IUPAC(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCc1nc(CN2CCOC[C@@]3(CCN(Cc4cccs4)C3)C2)cs1
InChIInChI=1S/C18H25N3OS2/c1-15-19-16(11-24-15)9-21-6-7-22-14-18(13-21)4-5-20(12-18)10-17-3-2-8-23-17/h2-3,8,11H,4-7,9-10,12-14H2,1H3/t18-/m1/s1
InChIKeyPRGMHPYKINQAQH-GOSISDBHSA-N
MW363.55 g/mol
LogP3.24
Rot. Bonds4

About (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97384931) has the molecular formula C18H25N3OS2 and a molecular weight of 363.55 g/mol. Its IUPAC name is (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97384931
Molecular FormulaC18H25N3OS2
Molecular Weight363.55 g/mol
Exact Mass363.14
IUPAC Name(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCc1nc(CN2CCOC[C@@]3(CCN(Cc4cccs4)C3)C2)cs1
InChIInChI=1S/C18H25N3OS2/c1-15-19-16(11-24-15)9-21-6-7-22-14-18(13-21)4-5-20(12-18)10-17-3-2-8-23-17/h2-3,8,11H,4-7,9-10,12-14H2,1H3/t18-/m1/s1
InChIKeyPRGMHPYKINQAQH-GOSISDBHSA-N
XLogP3.24
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420362
(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023391
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828505
N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine
CID 46987786
1-(oxolan-2-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 47035019
4-[[4-(Oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 47053558
2,6-Dimethyl-4-[[1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]morpholine
CID 47810515
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)ethanamine
CID 51077070
1-[(2S)-oxolan-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 52230335
1-[(2R)-oxolan-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 52230337
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(5-methylthiophen-2-yl)methyl]-2-methoxyethanamine
CID 62542625
N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine
CID 62545090

Frequently Asked Questions

What is the IUPAC name of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97384931) is (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is Cc1nc(CN2CCOC[C@@]3(CCN(Cc4cccs4)C3)C2)cs1.
What is the InChIKey of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is PRGMHPYKINQAQH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25N3OS2/c1-15-19-16(11-24-15)9-21-6-7-22-14-18(13-21)4-5-20(12-18)10-17-3-2-8-23-17/h2-3,8,11H,4-7,9-10,12-14H2,1H3/t18-/m1/s1.
What are the key properties of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 363.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97384931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).