1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane

C39H38Cl2N14O3S2 — CID 157394206

IUPAC1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane
SMILESC.CN1CCN(c2cc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)ccn2)C1=O.CN1CCN(c2cc(C(=O)CN)ccn2)C1=O.N#CSc1ccc2c(c1Cl)C=NC2
InChIInChI=1S/C18H15ClN8OS.C11H14N4O2.C9H5ClN2S.CH4/c1-26-6-7-27(18(26)28)14-8-10(4-5-20-14)16-24-25-17(29-16)22-13-3-2-12-11(15(13)19)9-21-23-12;1-14-4-5-15(11(14)17)10-6-8(2-3-13-10)9(16)7-12;10-9-7-4-12-3-6(7)1-2-8(9)13-5-11;/h2-5,8-9H,6-7H2,1H3,(H,21,23)(H,22,25);2-3,6H,4-5,7,12H2,1H3;1-2,4H,3H2;1H4
InChIKeyBMJKFDGGMXHKBZ-UHFFFAOYSA-N
MW885.87 g/mol
LogP7.32
Rot. Bonds8

About 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane

1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane (PubChem CID 157394206) has the molecular formula C39H38Cl2N14O3S2 and a molecular weight of 885.87 g/mol. Its IUPAC name is 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane.

Molecular Properties

Compound Name1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane
PubChem CID157394206
Molecular FormulaC39H38Cl2N14O3S2
Molecular Weight885.87 g/mol
Exact Mass884.21
IUPAC Name1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane
SMILESC.CN1CCN(c2cc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)ccn2)C1=O.CN1CCN(c2cc(C(=O)CN)ccn2)C1=O.N#CSc1ccc2c(c1Cl)C=NC2
InChIInChI=1S/C18H15ClN8OS.C11H14N4O2.C9H5ClN2S.CH4/c1-26-6-7-27(18(26)28)14-8-10(4-5-20-14)16-24-25-17(29-16)22-13-3-2-12-11(15(13)19)9-21-23-12;1-14-4-5-15(11(14)17)10-6-8(2-3-13-10)9(16)7-12;10-9-7-4-12-3-6(7)1-2-8(9)13-5-11;/h2-5,8-9H,6-7H2,1H3,(H,21,23)(H,22,25);2-3,6H,4-5,7,12H2,1H3;1-2,4H,3H2;1H4
InChIKeyBMJKFDGGMXHKBZ-UHFFFAOYSA-N
XLogP7.32
TPSA218.61 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.87
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane?
The IUPAC name of 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane (CID 157394206) is 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane.
What is the SMILES notation for 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane?
The canonical SMILES for 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane is C.CN1CCN(c2cc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)ccn2)C1=O.CN1CCN(c2cc(C(=O)CN)ccn2)C1=O.N#CSc1ccc2c(c1Cl)C=NC2.
What is the InChIKey of 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane?
The InChIKey is BMJKFDGGMXHKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8OS.C11H14N4O2.C9H5ClN2S.CH4/c1-26-6-7-27(18(26)28)14-8-10(4-5-20-14)16-24-25-17(29-16)22-13-3-2-12-11(15(13)19)9-21-23-12;1-14-4-5-15(11(14)17)10-6-8(2-3-13-10)9(16)7-12;10-9-7-4-12-3-6(7)1-2-8(9)13-5-11;/h2-5,8-9H,6-7H2,1H3,(H,21,23)(H,22,25);2-3,6H,4-5,7,12H2,1H3;1-2,4H,3H2;1H4.
What are the key properties of 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane?
1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane has a molecular weight of 885.87 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoacetyl)-2-pyridinyl]-3-methylimidazolidin-2-one;1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3-methylimidazolidin-2-one;(4-chloro-1H-isoindol-5-yl) thiocyanate;methane is sourced from PubChem (CID 157394206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).