N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane

C25H29N3O2S — CID 158534719

IUPACN-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
SMILESO=C(N[C@H](CN1CC(CO)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.S
InChIInChI=1S/C25H27N3O2.H2S/c29-17-18-14-28(15-18)16-23(19-6-2-1-3-7-19)27-24(30)25(10-11-25)21-12-20-8-4-5-9-22(20)26-13-21;/h1-9,12-13,18,23,29H,10-11,14-17H2,(H,27,30);1H2/t23-;/m1./s1
InChIKeyHNUMIUUKFGILJP-GNAFDRTKSA-N
MW435.59 g/mol
LogP3.16
Rot. Bonds7

About N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane

N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane (PubChem CID 158534719) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
PubChem CID158534719
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
SMILESO=C(N[C@H](CN1CC(CO)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.S
InChIInChI=1S/C25H27N3O2.H2S/c29-17-18-14-28(15-18)16-23(19-6-2-1-3-7-19)27-24(30)25(10-11-25)21-12-20-8-4-5-9-22(20)26-13-21;/h1-9,12-13,18,23,29H,10-11,14-17H2,(H,27,30);1H2/t23-;/m1./s1
InChIKeyHNUMIUUKFGILJP-GNAFDRTKSA-N
XLogP3.16
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
The IUPAC name of N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane (CID 158534719) is N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
The canonical SMILES for N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane is O=C(N[C@H](CN1CC(CO)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.S.
What is the InChIKey of N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
The InChIKey is HNUMIUUKFGILJP-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H27N3O2.H2S/c29-17-18-14-28(15-18)16-23(19-6-2-1-3-7-19)27-24(30)25(10-11-25)21-12-20-8-4-5-9-22(20)26-13-21;/h1-9,12-13,18,23,29H,10-11,14-17H2,(H,27,30);1H2/t23-;/m1./s1.
What are the key properties of N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane has a molecular weight of 435.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 158534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).