5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide

C18H20N6O3S — CID 102532140

IUPAC5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C18H20N6O3S/c19-11-5-6-28(26,27)9-14(11)23-15-8-21-17(18(20)25)16(24-15)13-7-10-3-1-2-4-12(10)22-13/h1-4,7-8,11,14,22H,5-6,9,19H2,(H2,20,25)(H,23,24)/t11-,14+/m0/s1
InChIKeyVDEVHXXEHRYPAG-SMDDNHRTSA-N
MW400.46 g/mol
LogP0.65
Rot. Bonds4

About 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide (PubChem CID 102532140) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide
PubChem CID102532140
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C18H20N6O3S/c19-11-5-6-28(26,27)9-14(11)23-15-8-21-17(18(20)25)16(24-15)13-7-10-3-1-2-4-12(10)22-13/h1-4,7-8,11,14,22H,5-6,9,19H2,(H2,20,25)(H,23,24)/t11-,14+/m0/s1
InChIKeyVDEVHXXEHRYPAG-SMDDNHRTSA-N
XLogP0.65
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Delavirdine
CID 5625
Delavuridine
CID 72346
1-(5-((N-(methyl)methylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
CID 454735
1-((5-Methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine
CID 462958
1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-methyl-N-[3-[(cyclopropylmethyl)amino]-2-pyridinyl]amino]piperidine
CID 462960
1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-methyl-N-[3-(cyclopropylamino)-2-pyridinyl]amino]piperidine
CID 462961
N-{2-[(4-{Ethyl[3-(ethylamino)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}propane-2-sulfonamide
CID 462970
1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-(1-methylethyl)-N-[3-(ethylamino)-2-pyridinyl]amino]piperidine
CID 462972
N-[2-[4-[ethyl-[3-(propylamino)-2-pyridyl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 462973
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
CID 454732
1H-indol-2-yl-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]-1-piperidyl]methanone
CID 462952
N-[2-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 468315

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide (CID 102532140) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2ccccc2[nH]1.
What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide?
The InChIKey is VDEVHXXEHRYPAG-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H20N6O3S/c19-11-5-6-28(26,27)9-14(11)23-15-8-21-17(18(20)25)16(24-15)13-7-10-3-1-2-4-12(10)22-13/h1-4,7-8,11,14,22H,5-6,9,19H2,(H2,20,25)(H,23,24)/t11-,14+/m0/s1.
What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide?
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 102532140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).