1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide

C22H27F2N5O5 — CID 118934931

IUPAC1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNCC1C(N)=O
InChIInChI=1S/C22H27F2N5O5/c1-11(25)18-17(21(31)29-7-6-27-9-14(29)19(26)30)28-20(34-18)13-4-5-15(33-22(23)24)16(8-13)32-10-12-2-3-12/h4-5,8,11-12,14,22,27H,2-3,6-7,9-10,25H2,1H3,(H2,26,30)/t11-,14?/m0/s1
InChIKeyDEXPXJNRKNRZEP-ZSOXZCCMSA-N
MW479.48 g/mol
LogP1.65
Rot. Bonds9

About 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide

1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide (PubChem CID 118934931) has the molecular formula C22H27F2N5O5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide
PubChem CID118934931
Molecular FormulaC22H27F2N5O5
Molecular Weight479.48 g/mol
Exact Mass479.20
IUPAC Name1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNCC1C(N)=O
InChIInChI=1S/C22H27F2N5O5/c1-11(25)18-17(21(31)29-7-6-27-9-14(29)19(26)30)28-20(34-18)13-4-5-15(33-22(23)24)16(8-13)32-10-12-2-3-12/h4-5,8,11-12,14,22,27H,2-3,6-7,9-10,25H2,1H3,(H2,26,30)/t11-,14?/m0/s1
InChIKeyDEXPXJNRKNRZEP-ZSOXZCCMSA-N
XLogP1.65
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide?
The IUPAC name of 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide (CID 118934931) is 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNCC1C(N)=O.
What is the InChIKey of 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide?
The InChIKey is DEXPXJNRKNRZEP-ZSOXZCCMSA-N. The full InChI is InChI=1S/C22H27F2N5O5/c1-11(25)18-17(21(31)29-7-6-27-9-14(29)19(26)30)28-20(34-18)13-4-5-15(33-22(23)24)16(8-13)32-10-12-2-3-12/h4-5,8,11-12,14,22,27H,2-3,6-7,9-10,25H2,1H3,(H2,26,30)/t11-,14?/m0/s1.
What are the key properties of 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide?
1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide is sourced from PubChem (CID 118934931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).