(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide

About (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide

(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 92687076) has the molecular formula C21H39N5O5S and a molecular weight of 473.64 g/mol. Its IUPAC name is (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID	92687076
Molecular Formula	C21H39N5O5S
Molecular Weight	473.64 g/mol
Exact Mass	473.27
IUPAC Name	(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILES	CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCC4(CC3)OCCO4)C2)CC1
InChI	InChI=1S/C21H39N5O5S/c1-23-12-14-24(15-13-23)8-3-7-22-20(27)19-4-2-9-26(18-19)32(28,29)25-10-5-21(6-11-25)30-16-17-31-21/h19H,2-18H2,1H3,(H,22,27)/t19-/m0/s1
InChIKey	ZRSWLFVCEDLKBV-IBGZPJMESA-N
XLogP	-0.46
TPSA	94.66 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide (CID 92687076) is (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide is CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCC4(CC3)OCCO4)C2)CC1.

What is the InChIKey of (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

The InChIKey is ZRSWLFVCEDLKBV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39N5O5S/c1-23-12-14-24(15-13-23)8-3-7-22-20(27)19-4-2-9-26(18-19)32(28,29)25-10-5-21(6-11-25)30-16-17-31-21/h19H,2-18H2,1H3,(H,22,27)/t19-/m0/s1.

What are the key properties of (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 473.64 g/mol, XLogP of -0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92687076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).