N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide

C16H19F2N5O2S2 — CID 87295144

IUPACN-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(F)c(F)c2)CCO1)Sc1nnc(N)s1
InChIInChI=1S/C16H19F2N5O2S2/c1-10(24)23(27-16-21-20-15(19)26-16)9-12-8-22(4-5-25-12)7-11-2-3-13(17)14(18)6-11/h2-3,6,12H,4-5,7-9H2,1H3,(H2,19,20)/t12-/m0/s1
InChIKeyHOTLGSYNOKAJRO-LBPRGKRZSA-N
MW415.49 g/mol
LogP2.16
Rot. Bonds6

About N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide

N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 87295144) has the molecular formula C16H19F2N5O2S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide
PubChem CID87295144
Molecular FormulaC16H19F2N5O2S2
Molecular Weight415.49 g/mol
Exact Mass415.09
IUPAC NameN-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(F)c(F)c2)CCO1)Sc1nnc(N)s1
InChIInChI=1S/C16H19F2N5O2S2/c1-10(24)23(27-16-21-20-15(19)26-16)9-12-8-22(4-5-25-12)7-11-2-3-13(17)14(18)6-11/h2-3,6,12H,4-5,7-9H2,1H3,(H2,19,20)/t12-/m0/s1
InChIKeyHOTLGSYNOKAJRO-LBPRGKRZSA-N
XLogP2.16
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide (CID 87295144) is N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The canonical SMILES for N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide is CC(=O)N(C[C@@H]1CN(Cc2ccc(F)c(F)c2)CCO1)Sc1nnc(N)s1.
What is the InChIKey of N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The InChIKey is HOTLGSYNOKAJRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F2N5O2S2/c1-10(24)23(27-16-21-20-15(19)26-16)9-12-8-22(4-5-25-12)7-11-2-3-13(17)14(18)6-11/h2-3,6,12H,4-5,7-9H2,1H3,(H2,19,20)/t12-/m0/s1.
What are the key properties of N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 87295144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).