[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen

C29H33FN4O3S2 — CID 143671015

IUPAC[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen
SMILESC=O.CC(C)(CNc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1.[H][H]
InChIInChI=1S/C28H29FN4O2S2.CH2O.H2/c1-28(2,17-30-27-32-31-18-36-27)25(21-4-3-5-22(29)16-21)24-11-10-23(37-24)19-6-8-20(9-7-19)26(34)33-12-14-35-15-13-33;1-2;/h3-11,16,18,25H,12-15,17H2,1-2H3,(H,30,32);1H2;1H/t25-;;/m1../s1
InChIKeyFVEFHZIDPAMKQT-KHZPMNTOSA-N
MW568.74 g/mol
LogP6.21
Rot. Bonds8

About [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen

[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen (PubChem CID 143671015) has the molecular formula C29H33FN4O3S2 and a molecular weight of 568.74 g/mol. Its IUPAC name is [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen.

Molecular Properties

Compound Name[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen
PubChem CID143671015
Molecular FormulaC29H33FN4O3S2
Molecular Weight568.74 g/mol
Exact Mass568.20
IUPAC Name[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen
SMILESC=O.CC(C)(CNc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1.[H][H]
InChIInChI=1S/C28H29FN4O2S2.CH2O.H2/c1-28(2,17-30-27-32-31-18-36-27)25(21-4-3-5-22(29)16-21)24-11-10-23(37-24)19-6-8-20(9-7-19)26(34)33-12-14-35-15-13-33;1-2;/h3-11,16,18,25H,12-15,17H2,1-2H3,(H,30,32);1H2;1H/t25-;;/m1../s1
InChIKeyFVEFHZIDPAMKQT-KHZPMNTOSA-N
XLogP6.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen with MolForge

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Related Compounds

2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 162188567
(2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 59138558
2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid
CID 59138521
4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide
CID 59138656
4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
CID 66789610
2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 143671085
[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-piperidin-1-ylmethanone;[2-chloro-4-(5-propan-2-ylthiophen-2-yl)phenyl]-morpholin-4-ylmethanone;[2-fluoro-4-(5-propan-2-ylthiophen-2-yl)phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[4-(5-propan-2-ylthiophen-2-yl)phenyl]methanone
CID 159448817
N-(2-amino-2-methylpropyl)-2-(3-fluorophenyl)-2-morpholin-4-ylacetamide;dihydrochloride
CID 119630100
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 37399862
3-[1-(3-fluorophenyl)propylamino]-1-morpholin-4-ylpropan-1-one
CID 114871820
3-(3-fluorophenyl)-2,2-dimethyl-3-(5-methylthiophen-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 89272327
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen?
The IUPAC name of [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen (CID 143671015) is [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen.
What is the SMILES notation for [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen?
The canonical SMILES for [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen is C=O.CC(C)(CNc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1.[H][H].
What is the InChIKey of [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen?
The InChIKey is FVEFHZIDPAMKQT-KHZPMNTOSA-N. The full InChI is InChI=1S/C28H29FN4O2S2.CH2O.H2/c1-28(2,17-30-27-32-31-18-36-27)25(21-4-3-5-22(29)16-21)24-11-10-23(37-24)19-6-8-20(9-7-19)26(34)33-12-14-35-15-13-33;1-2;/h3-11,16,18,25H,12-15,17H2,1-2H3,(H,30,32);1H2;1H/t25-;;/m1../s1.
What are the key properties of [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen?
[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen has a molecular weight of 568.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen is sourced from PubChem (CID 143671015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).