N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

C22H21N3O3S — CID 91754875

IUPACN-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
SMILESN[C@H]1CC1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C22H21N3O3S/c23-16-11-17(16)25-21(26)20-12-24-22(29-20)27-15-7-9-19-14(10-15)6-8-18(28-19)13-4-2-1-3-5-13/h1-5,7,9-10,12,16-18H,6,8,11,23H2,(H,25,26)/t16-,17?,18-/m0/s1
InChIKeyDFGNCMNMKDFNQP-RGBJRUIASA-N
MW407.50 g/mol
LogP3.83
Rot. Bonds5

About N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754875) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
PubChem CID91754875
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
SMILESN[C@H]1CC1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C22H21N3O3S/c23-16-11-17(16)25-21(26)20-12-24-22(29-20)27-15-7-9-19-14(10-15)6-8-18(28-19)13-4-2-1-3-5-13/h1-5,7,9-10,12,16-18H,6,8,11,23H2,(H,25,26)/t16-,17?,18-/m0/s1
InChIKeyDFGNCMNMKDFNQP-RGBJRUIASA-N
XLogP3.83
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (CID 91754875) is N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is N[C@H]1CC1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1.
What is the InChIKey of N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The InChIKey is DFGNCMNMKDFNQP-RGBJRUIASA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-16-11-17(16)25-21(26)20-12-24-22(29-20)27-15-7-9-19-14(10-15)6-8-18(28-19)13-4-2-1-3-5-13/h1-5,7,9-10,12,16-18H,6,8,11,23H2,(H,25,26)/t16-,17?,18-/m0/s1.
What are the key properties of N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).