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

C16H27N3OS — CID 97472143

IUPAC(5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCCCN1CCOC[C@]2(CCN(Cc3csc(C)n3)C2)C1
InChIInChI=1S/C16H27N3OS/c1-3-5-18-7-8-20-13-16(11-18)4-6-19(12-16)9-15-10-21-14(2)17-15/h10H,3-9,11-13H2,1-2H3/t16-/m1/s1
InChIKeyBJBHUSMERVFQOS-MRXNPFEDSA-N
MW309.48 g/mol
LogP2.39
Rot. Bonds4

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

(5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472143) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472143
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCCCN1CCOC[C@]2(CCN(Cc3csc(C)n3)C2)C1
InChIInChI=1S/C16H27N3OS/c1-3-5-18-7-8-20-13-16(11-18)4-6-19(12-16)9-15-10-21-14(2)17-15/h10H,3-9,11-13H2,1-2H3/t16-/m1/s1
InChIKeyBJBHUSMERVFQOS-MRXNPFEDSA-N
XLogP2.39
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5aS,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420163
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97423109
9-[(2-Propyl-1,3-thiazol-4-yl)methyl]-6-oxa-9-azaspiro[3.6]decane
CID 86771402
4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 126856125
(3R,4S)-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 126856226
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155826572
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833019
2-(2-Methoxyethyl)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155844500
2-Methyl-4-[[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole
CID 97472537
(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 125186441
N-(oxolan-3-ylmethyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine
CID 51080746
N-(oxolan-3-ylmethyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 53520674

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472143) is (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane is CCCN1CCOC[C@]2(CCN(Cc3csc(C)n3)C2)C1.
What is the InChIKey of (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is BJBHUSMERVFQOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-3-5-18-7-8-20-13-16(11-18)4-6-19(12-16)9-15-10-21-14(2)17-15/h10H,3-9,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 309.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).