N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C23H24F2N4O2S — CID 169098707

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESCCc1cnn2c1-c1cc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)sc1OCC2
InChIInChI=1S/C23H24F2N4O2S/c1-2-13-11-27-29-7-8-31-23-16(21(13)29)10-20(32-23)22(30)28-19-12-26-6-5-15(19)14-3-4-17(24)18(25)9-14/h3-4,9-11,15,19,26H,2,5-8,12H2,1H3,(H,28,30)/t15-,19+/m0/s1
InChIKeyOERDIQQYFKMTRX-HNAYVOBHSA-N
MW458.53 g/mol
LogP3.72
Rot. Bonds4

About N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 169098707) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID169098707
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESCCc1cnn2c1-c1cc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)sc1OCC2
InChIInChI=1S/C23H24F2N4O2S/c1-2-13-11-27-29-7-8-31-23-16(21(13)29)10-20(32-23)22(30)28-19-12-26-6-5-15(19)14-3-4-17(24)18(25)9-14/h3-4,9-11,15,19,26H,2,5-8,12H2,1H3,(H,28,30)/t15-,19+/m0/s1
InChIKeyOERDIQQYFKMTRX-HNAYVOBHSA-N
XLogP3.72
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 169098707) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is CCc1cnn2c1-c1cc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)sc1OCC2.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is OERDIQQYFKMTRX-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c1-2-13-11-27-29-7-8-31-23-16(21(13)29)10-20(32-23)22(30)28-19-12-26-6-5-15(19)14-3-4-17(24)18(25)9-14/h3-4,9-11,15,19,26H,2,5-8,12H2,1H3,(H,28,30)/t15-,19+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 169098707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).