[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid

About [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid

[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid (PubChem CID 68990073) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name	[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
PubChem CID	68990073
Molecular Formula	C26H30F3N5O5S
Molecular Weight	581.62 g/mol
Exact Mass	581.19
IUPAC Name	[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
SMILES	CC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)O)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChI	InChI=1S/C26H30F3N5O5S/c1-14(2)34-18(35)12-25(23(34)37)8-3-9-33(13-25)15-6-10-32(11-7-15)22(36)19-16-4-5-17(26(27,28)29)30-20(16)40-21(19)31-24(38)39/h4-5,14-15,31H,3,6-13H2,1-2H3,(H,38,39)
InChIKey	ZNMYPHQXDXSLKW-UHFFFAOYSA-N
XLogP	4.26
TPSA	123.15 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

The IUPAC name of [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid (CID 68990073) is [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid.

What is the SMILES notation for [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

The canonical SMILES for [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid is CC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)O)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O.

What is the InChIKey of [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

The InChIKey is ZNMYPHQXDXSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-14(2)34-18(35)12-25(23(34)37)8-3-9-33(13-25)15-6-10-32(11-7-15)22(36)19-16-4-5-17(26(27,28)29)30-20(16)40-21(19)31-24(38)39/h4-5,14-15,31H,3,6-13H2,1-2H3,(H,38,39).

What are the key properties of [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid has a molecular weight of 581.62 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 68990073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).