[(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol

C22H31N3OS — CID 54651173

IUPAC[(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@@H]2CNC(C)C)cc1
InChIInChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/b7-5+/t19-,20-,21+/m1/s1
InChIKeyJGSPVHKLUFJULS-NLOXLPDLSA-N
MW385.58 g/mol
LogP4.07
Rot. Bonds8

About [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol

[(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol (PubChem CID 54651173) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol
PubChem CID54651173
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name[(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@@H]2CNC(C)C)cc1
InChIInChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/b7-5+/t19-,20-,21+/m1/s1
InChIKeyJGSPVHKLUFJULS-NLOXLPDLSA-N
XLogP4.07
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol?
The IUPAC name of [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol (CID 54651173) is [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol.
What is the SMILES notation for [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol?
The canonical SMILES for [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol is C/C=C/c1ccc([C@@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@@H]2CNC(C)C)cc1.
What is the InChIKey of [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol?
The InChIKey is JGSPVHKLUFJULS-NLOXLPDLSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/b7-5+/t19-,20-,21+/m1/s1.
What are the key properties of [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol?
[(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol has a molecular weight of 385.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol is sourced from PubChem (CID 54651173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).