[[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol

C21H28N4O2S — CID 146611256

IUPAC[[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol
SMILESCC(C)c1ccc(S(N)(=O)=NC(O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C21H28N4O2S/c1-13(2)19-10-9-16(12-23-19)28(22,27)25-21(26)24-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h9-13,21,24,26H,3-8H2,1-2H3,(H2,22,25,27)
InChIKeyWEJHPUMKIGZPLT-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.27
Rot. Bonds5

About [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol

[[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol (PubChem CID 146611256) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol.

Molecular Properties

Compound Name[[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol
PubChem CID146611256
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol
SMILESCC(C)c1ccc(S(N)(=O)=NC(O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C21H28N4O2S/c1-13(2)19-10-9-16(12-23-19)28(22,27)25-21(26)24-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h9-13,21,24,26H,3-8H2,1-2H3,(H2,22,25,27)
InChIKeyWEJHPUMKIGZPLT-UHFFFAOYSA-N
XLogP3.27
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
The IUPAC name of [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol (CID 146611256) is [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol.
What is the SMILES notation for [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
The canonical SMILES for [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol is CC(C)c1ccc(S(N)(=O)=NC(O)Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
The InChIKey is WEJHPUMKIGZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13(2)19-10-9-16(12-23-19)28(22,27)25-21(26)24-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h9-13,21,24,26H,3-8H2,1-2H3,(H2,22,25,27).
What are the key properties of [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
[[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol has a molecular weight of 400.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-oxo-(6-propan-2-yl-3-pyridinyl)-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol is sourced from PubChem (CID 146611256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).