(4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

C22H25N3S2 — CID 71744567

IUPAC(4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCC#Cc1cncc(-c2csc([C@]3(C)CC4(CCCCC4)SC(N)=N3)c2)c1
InChIInChI=1S/C22H25N3S2/c1-3-7-16-10-17(13-24-12-16)18-11-19(26-14-18)21(2)15-22(27-20(23)25-21)8-5-4-6-9-22/h10-14H,4-6,8-9,15H2,1-2H3,(H2,23,25)/t21-/m0/s1
InChIKeyHOWMDVSSALLUFB-NRFANRHFSA-N
MW395.60 g/mol
LogP5.55
Rot. Bonds2

About (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

(4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 71744567) has the molecular formula C22H25N3S2 and a molecular weight of 395.60 g/mol. Its IUPAC name is (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound Name(4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID71744567
Molecular FormulaC22H25N3S2
Molecular Weight395.60 g/mol
Exact Mass395.15
IUPAC Name(4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCC#Cc1cncc(-c2csc([C@]3(C)CC4(CCCCC4)SC(N)=N3)c2)c1
InChIInChI=1S/C22H25N3S2/c1-3-7-16-10-17(13-24-12-16)18-11-19(26-14-18)21(2)15-22(27-20(23)25-21)8-5-4-6-9-22/h10-14H,4-6,8-9,15H2,1-2H3,(H2,23,25)/t21-/m0/s1
InChIKeyHOWMDVSSALLUFB-NRFANRHFSA-N
XLogP5.55
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 71744567) is (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is CC#Cc1cncc(-c2csc([C@]3(C)CC4(CCCCC4)SC(N)=N3)c2)c1.
What is the InChIKey of (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is HOWMDVSSALLUFB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3S2/c1-3-7-16-10-17(13-24-12-16)18-11-19(26-14-18)21(2)15-22(27-20(23)25-21)8-5-4-6-9-22/h10-14H,4-6,8-9,15H2,1-2H3,(H2,23,25)/t21-/m0/s1.
What are the key properties of (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
(4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 395.60 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 71744567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).