4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine

C16H28N4S — CID 131950234

IUPAC4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCNC2CCC3(CCNCC3)CC2)cs1
InChIInChI=1S/C16H28N4S/c17-15-20-14(12-21-15)2-1-9-19-13-3-5-16(6-4-13)7-10-18-11-8-16/h12-13,18-19H,1-11H2,(H2,17,20)
InChIKeyMSVMMBBLUBTURQ-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.56
Rot. Bonds5

About 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine

4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine (PubChem CID 131950234) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine
PubChem CID131950234
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCNC2CCC3(CCNCC3)CC2)cs1
InChIInChI=1S/C16H28N4S/c17-15-20-14(12-21-15)2-1-9-19-13-3-5-16(6-4-13)7-10-18-11-8-16/h12-13,18-19H,1-11H2,(H2,17,20)
InChIKeyMSVMMBBLUBTURQ-UHFFFAOYSA-N
XLogP2.56
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine (CID 131950234) is 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine is Nc1nc(CCCNC2CCC3(CCNCC3)CC2)cs1.
What is the InChIKey of 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine?
The InChIKey is MSVMMBBLUBTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c17-15-20-14(12-21-15)2-1-9-19-13-3-5-16(6-4-13)7-10-18-11-8-16/h12-13,18-19H,1-11H2,(H2,17,20).
What are the key properties of 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine?
4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine has a molecular weight of 308.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-azaspiro[5.5]undecan-9-ylamino)propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 131950234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).