N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine

About N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine

N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine (PubChem CID 143400523) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine.

Molecular Properties

Compound Name	N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine
PubChem CID	143400523
Molecular Formula	C32H41N5O3S
Molecular Weight	575.78 g/mol
Exact Mass	575.29
IUPAC Name	N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine
SMILES	C=C1/C=C\C=C/C/C(C)=C\S1.CC(=O)NCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1(N)CCNCC1
InChI	InChI=1S/C22H29N5O3.C10H12S/c1-15(28)25-14-26-20(29)19(27-21(30)22(23)8-10-24-11-9-22)13-16-6-7-17-4-2-3-5-18(17)12-16;1-9-6-4-3-5-7-10(2)11-8-9/h2-7,12,19,24H,8-11,13-14,23H2,1H3,(H,25,28)(H,26,29)(H,27,30);3-5,7-8H,2,6H2,1H3/b;4-3-,7-5-,9-8-
InChIKey	QOTRABKFYPXRBY-KXXOQMNGSA-N
XLogP	3.81
TPSA	125.35 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine?

The IUPAC name of N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine (CID 143400523) is N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine.

What is the SMILES notation for N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine?

The canonical SMILES for N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine is C=C1/C=C\C=C/C/C(C)=C\S1.CC(=O)NCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1(N)CCNCC1.

What is the InChIKey of N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine?

The InChIKey is QOTRABKFYPXRBY-KXXOQMNGSA-N. The full InChI is InChI=1S/C22H29N5O3.C10H12S/c1-15(28)25-14-26-20(29)19(27-21(30)22(23)8-10-24-11-9-22)13-16-6-7-17-4-2-3-5-18(17)12-16;1-9-6-4-3-5-7-10(2)11-8-9/h2-7,12,19,24H,8-11,13-14,23H2,1H3,(H,25,28)(H,26,29)(H,27,30);3-5,7-8H,2,6H2,1H3/b;4-3-,7-5-,9-8-.

What are the key properties of N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine?

N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine has a molecular weight of 575.78 g/mol, XLogP of 3.81, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(acetamidomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide;(2Z,5Z,7Z)-3-methyl-9-methylidene-4H-thionine is sourced from PubChem (CID 143400523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).