(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C18H25N5O2S2 — CID 7257254

IUPAC(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(C)Nc1nnc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
InChIInChI=1S/C18H25N5O2S2/c1-12(2)19-17-21-22-18(27-17)26-13(3)16(24)20-14-4-6-15(7-5-14)23-8-10-25-11-9-23/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)(H,20,24)/t13-/m1/s1
InChIKeyKKSHGXMUWGNQNJ-CYBMUJFWSA-N
MW407.57 g/mol
LogP3.31
Rot. Bonds7

About (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7257254) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7257254
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(C)Nc1nnc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
InChIInChI=1S/C18H25N5O2S2/c1-12(2)19-17-21-22-18(27-17)26-13(3)16(24)20-14-4-6-15(7-5-14)23-8-10-25-11-9-23/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)(H,20,24)/t13-/m1/s1
InChIKeyKKSHGXMUWGNQNJ-CYBMUJFWSA-N
XLogP3.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2125020
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 7275160
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 24519280
(2S)-N-(4-morpholin-4-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 7990405
N-(4-ethylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16516140
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2102707
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7257254) is (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(C)Nc1nnc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1.
What is the InChIKey of (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is KKSHGXMUWGNQNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-12(2)19-17-21-22-18(27-17)26-13(3)16(24)20-14-4-6-15(7-5-14)23-8-10-25-11-9-23/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)(H,20,24)/t13-/m1/s1.
What are the key properties of (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 407.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7257254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).