(S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide

C16H22N4OS2 — CID 166761077

IUPAC(S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@@](=O)C(C)(C)C)c1nc(-c2ccnc(C3CC3)c2)ns1
InChIInChI=1S/C16H22N4OS2/c1-10(20-23(21)16(2,3)4)15-18-14(19-22-15)12-7-8-17-13(9-12)11-5-6-11/h7-11,20H,5-6H2,1-4H3/t10-,23+/m1/s1
InChIKeyAPHAVSPSZCDULK-WYVULQQZSA-N
MW350.51 g/mol
LogP3.59
Rot. Bonds5

About (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 166761077) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID166761077
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name(S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@@](=O)C(C)(C)C)c1nc(-c2ccnc(C3CC3)c2)ns1
InChIInChI=1S/C16H22N4OS2/c1-10(20-23(21)16(2,3)4)15-18-14(19-22-15)12-7-8-17-13(9-12)11-5-6-11/h7-11,20H,5-6H2,1-4H3/t10-,23+/m1/s1
InChIKeyAPHAVSPSZCDULK-WYVULQQZSA-N
XLogP3.59
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 166761077) is (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@@](=O)C(C)(C)C)c1nc(-c2ccnc(C3CC3)c2)ns1.
What is the InChIKey of (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is APHAVSPSZCDULK-WYVULQQZSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-10(20-23(21)16(2,3)4)15-18-14(19-22-15)12-7-8-17-13(9-12)11-5-6-11/h7-11,20H,5-6H2,1-4H3/t10-,23+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 350.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166761077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).