(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide

C17H25N3O2S — CID 97105372

IUPAC(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCSC[C@H]1CN1CCOCC1
InChIInChI=1S/C17H25N3O2S/c21-17(18-15-5-2-1-3-6-15)20-7-4-12-23-14-16(20)13-19-8-10-22-11-9-19/h1-3,5-6,16H,4,7-14H2,(H,18,21)/t16-/m1/s1
InChIKeyRPYQRBIJFXBIMM-MRXNPFEDSA-N
MW335.47 g/mol
LogP2.36
Rot. Bonds3

About (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide

(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide (PubChem CID 97105372) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
PubChem CID97105372
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCSC[C@H]1CN1CCOCC1
InChIInChI=1S/C17H25N3O2S/c21-17(18-15-5-2-1-3-6-15)20-7-4-12-23-14-16(20)13-19-8-10-22-11-9-19/h1-3,5-6,16H,4,7-14H2,(H,18,21)/t16-/m1/s1
InChIKeyRPYQRBIJFXBIMM-MRXNPFEDSA-N
XLogP2.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569330
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide (CID 97105372) is (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide is O=C(Nc1ccccc1)N1CCCSC[C@H]1CN1CCOCC1.
What is the InChIKey of (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide?
The InChIKey is RPYQRBIJFXBIMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-17(18-15-5-2-1-3-6-15)20-7-4-12-23-14-16(20)13-19-8-10-22-11-9-19/h1-3,5-6,16H,4,7-14H2,(H,18,21)/t16-/m1/s1.
What are the key properties of (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide?
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 97105372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).