N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide

C18H17N5O5S — CID 49492296

IUPACN-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C18H17N5O5S/c24-13(4-6-19-16(26)10-5-7-29-9-10)20-8-14(25)21-12-3-1-2-11-15(12)18(28)23-22-17(11)27/h1-3,5,7,9H,4,6,8H2,(H,19,26)(H,20,24)(H,21,25)(H,22,27)(H,23,28)
InChIKeyNIECBCKGEZFXRU-UHFFFAOYSA-N
MW415.43 g/mol
LogP0.15
Rot. Bonds7

About N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 49492296) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID49492296
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C18H17N5O5S/c24-13(4-6-19-16(26)10-5-7-29-9-10)20-8-14(25)21-12-3-1-2-11-15(12)18(28)23-22-17(11)27/h1-3,5,7,9H,4,6,8H2,(H,19,26)(H,20,24)(H,21,25)(H,22,27)(H,23,28)
InChIKeyNIECBCKGEZFXRU-UHFFFAOYSA-N
XLogP0.15
TPSA153.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(naphthalen-1-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30268724
4-chloro-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]benzamide
CID 48735941
N-[3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propyl]thiophene-3-carboxamide
CID 27813046
N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 27781556
N-[2-(2-hydroxyanilino)-2-oxoethyl]thiophene-3-carboxamide
CID 47378451
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 48735974
N-[3-(2,6-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 78802763
N-[3-[2-(ethoxymethyl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 86821772
2-cyclohexyl-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]acetamide
CID 48735915
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide (CID 49492296) is N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide is O=C(CCNC(=O)c1ccsc1)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is NIECBCKGEZFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c24-13(4-6-19-16(26)10-5-7-29-9-10)20-8-14(25)21-12-3-1-2-11-15(12)18(28)23-22-17(11)27/h1-3,5,7,9H,4,6,8H2,(H,19,26)(H,20,24)(H,21,25)(H,22,27)(H,23,28).
What are the key properties of N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 0.15, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 49492296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).