(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide

C18H19F4N3O2S2 — CID 145285485

IUPAC(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide
SMILESO=S(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)CC1)CCO2
InChIInChI=1S/C18H19F4N3O2S2/c19-13-9-12-14(25-5-1-11(2-6-25)18(20,21)22)3-7-27-15(12)10-16(13)29(26)24-17-23-4-8-28-17/h4,8-11,14H,1-3,5-7H2,(H,23,24)/t14-,29?/m0/s1
InChIKeyKWGNVPQCKRKTHP-XKGYJNPMSA-N
MW449.50 g/mol
LogP4.51
Rot. Bonds4

About (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide

(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide (PubChem CID 145285485) has the molecular formula C18H19F4N3O2S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide.

Molecular Properties

Compound Name(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide
PubChem CID145285485
Molecular FormulaC18H19F4N3O2S2
Molecular Weight449.50 g/mol
Exact Mass449.09
IUPAC Name(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide
SMILESO=S(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)CC1)CCO2
InChIInChI=1S/C18H19F4N3O2S2/c19-13-9-12-14(25-5-1-11(2-6-25)18(20,21)22)3-7-27-15(12)10-16(13)29(26)24-17-23-4-8-28-17/h4,8-11,14H,1-3,5-7H2,(H,23,24)/t14-,29?/m0/s1
InChIKeyKWGNVPQCKRKTHP-XKGYJNPMSA-N
XLogP4.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?
The IUPAC name of (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide (CID 145285485) is (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide.
What is the SMILES notation for (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?
The canonical SMILES for (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide is O=S(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)CC1)CCO2.
What is the InChIKey of (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?
The InChIKey is KWGNVPQCKRKTHP-XKGYJNPMSA-N. The full InChI is InChI=1S/C18H19F4N3O2S2/c19-13-9-12-14(25-5-1-11(2-6-25)18(20,21)22)3-7-27-15(12)10-16(13)29(26)24-17-23-4-8-28-17/h4,8-11,14H,1-3,5-7H2,(H,23,24)/t14-,29?/m0/s1.
What are the key properties of (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide?
(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide has a molecular weight of 449.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide is sourced from PubChem (CID 145285485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).