N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane

C19H29N5O4S — CID 160582993

IUPACN-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane
SMILESO=C(Nc1ccccc1)[C@H](CC(=O)N1CCNCC1)NC(=O)N1CCOCC1.S
InChIInChI=1S/C19H27N5O4.H2S/c25-17(23-8-6-20-7-9-23)14-16(18(26)21-15-4-2-1-3-5-15)22-19(27)24-10-12-28-13-11-24;/h1-5,16,20H,6-14H2,(H,21,26)(H,22,27);1H2/t16-;/m0./s1
InChIKeyRCAIVXOONRYHGZ-NTISSMGPSA-N
MW423.54 g/mol
LogP-0.03
Rot. Bonds5

About N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane

N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane (PubChem CID 160582993) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane
PubChem CID160582993
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC NameN-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane
SMILESO=C(Nc1ccccc1)[C@H](CC(=O)N1CCNCC1)NC(=O)N1CCOCC1.S
InChIInChI=1S/C19H27N5O4.H2S/c25-17(23-8-6-20-7-9-23)14-16(18(26)21-15-4-2-1-3-5-15)22-19(27)24-10-12-28-13-11-24;/h1-5,16,20H,6-14H2,(H,21,26)(H,22,27);1H2/t16-;/m0./s1
InChIKeyRCAIVXOONRYHGZ-NTISSMGPSA-N
XLogP-0.03
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-morpholin-4-yl-4-oxo-N-phenylbutanamide
CID 9341047
N-[1-(1H-indol-6-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605295
4-(3-morpholin-4-ylpropanoyl)-N-phenylpiperazine-1-carboxamide
CID 110422657
N-[1-(1H-indol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605520
3-anilino-1-morpholin-4-yl-3-phenylpropan-1-one
CID 13116197
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
benzyl (2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-morpholin-4-yl-4-oxobutanoate
CID 168919986
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]butanamide
CID 46455504
N-[1-[[4-(difluoromethyl)-2-oxochromen-7-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide fluoride
CID 161251538

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane?
The IUPAC name of N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane (CID 160582993) is N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane is O=C(Nc1ccccc1)[C@H](CC(=O)N1CCNCC1)NC(=O)N1CCOCC1.S.
What is the InChIKey of N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane?
The InChIKey is RCAIVXOONRYHGZ-NTISSMGPSA-N. The full InChI is InChI=1S/C19H27N5O4.H2S/c25-17(23-8-6-20-7-9-23)14-16(18(26)21-15-4-2-1-3-5-15)22-19(27)24-10-12-28-13-11-24;/h1-5,16,20H,6-14H2,(H,21,26)(H,22,27);1H2/t16-;/m0./s1.
What are the key properties of N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane?
N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane has a molecular weight of 423.54 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1,4-dioxo-4-piperazin-1-ylbutan-2-yl]morpholine-4-carboxamide;sulfane is sourced from PubChem (CID 160582993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).